flucetosulfuron_CONF82_water

Title:	flucetosulfuron_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425546
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF82_water
S	1.981114	-1.776000	1.350690
F	1.655731	2.805230	1.969237
O	1.089023	2.114846	-0.682610
O	2.064649	-0.851309	2.467386
O	2.452909	-3.132511	1.522474
O	-1.591058	2.157471	-3.022620
O	-0.172473	0.427992	-1.430498
O	0.576484	-3.112290	-0.870291
O	-2.534769	0.973162	2.745432
O	-5.448692	-0.041696	-0.719268
N	3.166564	0.671842	-1.610903
N	0.369714	-1.781496	0.958351
N	-1.436523	-2.182668	-0.438996
N	-1.955005	-0.593618	1.180297
N	-3.440447	-1.122974	-0.576108
C	1.739756	1.243401	0.228476
C	2.586786	0.227202	-0.508001
C	2.570773	2.102456	1.177419
C	2.774645	-1.091543	-0.081295
C	3.514346	3.085485	0.534315
C	3.591085	-1.939190	-0.816574
C	4.199229	-1.449362	-1.955511
C	3.945680	-0.138439	-2.314526
C	0.143672	1.587867	-1.456413
C	-0.109901	-2.400378	-0.167679
C	-0.440980	2.627467	-2.385734
C	-2.304650	-1.248394	0.084240
C	-2.742257	2.241455	-2.207665
C	-2.830482	0.287888	1.654210
C	-4.300531	-0.237511	-0.093390
C	-4.053537	0.516271	1.047772
C	-1.259124	0.803107	3.356536
C	-5.718129	-0.769878	-1.915726
H	0.979481	0.744851	0.830131
H	3.122289	1.432573	1.838129
H	4.012182	3.667102	1.309586
H	4.288388	2.563589	-0.024461
H	3.007809	3.773289	-0.140663
H	3.751640	-2.963602	-0.514494
H	4.843708	-2.073923	-2.555974
H	-0.278386	-1.157029	1.463955
H	4.387647	0.280231	-3.209767
H	0.311556	2.844670	-3.150140
H	-0.612906	3.561007	-1.836326
H	-3.020897	3.281167	-2.011220
H	-3.560600	1.759954	-2.740863
H	-2.613078	1.741888	-1.243709
H	-4.762209	1.235118	1.431474
H	-1.061866	-0.237001	3.613915
H	-0.460030	1.193784	2.725026
H	-1.290768	1.389491	4.270359
H	-5.766708	-1.842468	-1.732027
H	-6.688569	-0.421470	-2.257222
H	-4.975149	-0.571233	-2.687704
H	-1.763807	-2.640500	-1.279383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.774473
S1	N12	1.658484
S1	O4	1.452254
S1	O5	1.446452
F2	C18	1.399346
O3	C16	1.418784
O3	C24	1.330476
O6	C28	1.412963
O6	C26	1.396137
O7	C24	1.202468
O8	C25	1.213098
O9	C32	1.424653
O9	C29	1.322048
O10	C33	1.426309
O10	C30	1.322248
N11	C23	1.326146
N11	C17	1.322966
N12	C25	1.371492
N12	H41	1.032293
N13	C27	1.378509
N13	C25	1.371472
N13	H55	1.011422
N14	C29	1.329702
N14	C27	1.323754
N15	C30	1.325446
N15	C27	1.319782
C16	C18	1.526125
C16	C17	1.514107
C16	H34	1.090210
C17	C19	1.398734
C18	C20	1.506738
C18	H35	1.090619
C19	C21	1.387701
C20	H36	1.089571
C20	H38	1.088692
C20	H37	1.088001
C21	C22	1.380923
C21	H39	1.080023
C22	C23	1.382642
C22	H40	1.079808
C23	H42	1.082625
C24	C26	1.512026
C26	H44	1.096770
C26	H43	1.094442
C28	H45	1.094181
C28	H47	1.093373
C28	H46	1.088958
C29	C31	1.384120
C30	C31	1.389764
C31	H48	1.079900
C32	H50	1.090864
C32	H49	1.089486
C32	H51	1.086241
C33	H54	1.089692
C33	H52	1.089291
C33	H53	1.086168

Solvation input


CPCM Dielectric	-0.05410297Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2072.99036146	Eh
Nuclear Repulsion	4161.13784524	Eh
Electronic Energy	-6234.12820669	Eh
One Electron Energy	-11125.45110362	Eh
Two Electron Energy	4891.32289692	Eh
Potential Energy	-4138.42690874	Eh
Kinetic Energy	2065.43654728	Eh
Virial Ratio	2.00365725
Dispersion correction	-0.038470847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27873	8.57965	-0.69908
y	14.45224	-12.66892	1.78332
z	-9.12390	7.91118	-1.21272
μ [Debye]			5.76244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.99036146	Eh
Final Single Point Energy	-2073.0288323
CPCM Dielectric	-0.05410297	Eh
Nuclear Repulsion	4161.13784524	Eh
Dispersion correction	-0.038470847	Eh

Report data

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