flucetosulfuron_CONF80_water

Title:	flucetosulfuron_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425547
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_CONF80_water
S	1.985952	-1.780366	1.340310
F	1.634183	2.797874	1.987625
O	1.064997	2.116187	-0.663899
O	2.074845	-0.864429	2.463525
O	2.459228	-3.137929	1.497980
O	-1.535055	2.134043	-3.100397
O	-0.148590	0.416353	-1.461234
O	0.568110	-3.114765	-0.871671
O	-2.524812	0.975049	2.756484
O	-5.457343	-0.047639	-0.688091
N	3.161888	0.696936	-1.600326
N	0.372276	-1.783056	0.956603
N	-1.443710	-2.188393	-0.426961
N	-1.952540	-0.594480	1.191038
N	-3.452916	-1.136991	-0.548734
C	1.725905	1.244595	0.239246
C	2.580313	0.239289	-0.503807
C	2.552774	2.105042	1.191052
C	2.771817	-1.083008	-0.089485
C	3.487827	3.098260	0.551043
C	3.590027	-1.921557	-0.833072
C	4.198584	-1.418740	-1.966192
C	3.944471	-0.104151	-2.310805
C	0.140306	1.583600	-1.459215
C	-0.114585	-2.403214	-0.165394
C	-0.454885	2.633183	-2.370284
C	-2.310506	-1.255779	0.101699
C	-2.739334	2.114708	-2.361316
C	-2.826075	0.286942	1.668761
C	-4.307568	-0.245806	-0.066353
C	-4.052288	0.513895	1.068735
C	-1.247637	0.804401	3.364085
C	-5.733388	-0.776095	-1.882453
H	0.971460	0.736301	0.840075
H	3.110109	1.435861	1.847482
H	3.982839	3.679941	1.328093
H	4.264622	2.585158	-0.011977
H	2.974372	3.785205	-0.119779
H	3.751551	-2.949201	-0.542289
H	4.844418	-2.035928	-2.572786
H	-0.272020	-1.161387	1.469516
H	4.390086	0.326072	-3.198863
H	0.323903	2.942183	-3.074154
H	-0.717510	3.520638	-1.781073
H	-3.504873	1.662750	-2.990222
H	-2.654786	1.532195	-1.440416
H	-3.063785	3.124808	-2.092309
H	-4.757648	1.235958	1.452728
H	-1.051596	-0.235344	3.624086
H	-0.449872	1.191888	2.729206
H	-1.275093	1.393661	4.276212
H	-5.782041	-1.848600	-1.698505
H	-6.705223	-0.426930	-2.219366
H	-4.993728	-0.577958	-2.657987
H	-1.777600	-2.651573	-1.261646

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	1.774318
S1	N12	1.658671
S1	O4	1.452052
S1	O5	1.446315
F2	C18	1.399412
O3	C16	1.418500
O3	C24	1.330876
O6	C28	1.413118
O6	C26	1.396056
O7	C24	1.202469
O8	C25	1.212932
O9	C32	1.424597
O9	C29	1.321890
O10	C33	1.425956
O10	C30	1.322048
N11	C23	1.326257
N11	C17	1.322885
N12	C25	1.371316
N12	H41	1.031828
N13	C27	1.378617
N13	C25	1.371546
N13	H55	1.011295
N14	C29	1.329732
N14	C27	1.323675
N15	C30	1.325644
N15	C27	1.319952
C16	C18	1.526439
C16	C17	1.514193
C16	H34	1.090204
C17	C19	1.398859
C18	C20	1.506791
C18	H35	1.090562
C19	C21	1.387643
C20	H36	1.089585
C20	H38	1.088821
C20	H37	1.087969
C21	C22	1.380988
C21	H39	1.080137
C22	C23	1.382561
C22	H40	1.079805
C23	H42	1.082733
C24	C26	1.511927
C26	H44	1.097141
C26	H43	1.094269
C28	H47	1.094502
C28	H46	1.092944
C28	H45	1.088962
C29	C31	1.383885
C30	C31	1.389510
C31	H48	1.079981
C32	H50	1.090709
C32	H49	1.089542
C32	H51	1.086258
C33	H54	1.089866
C33	H52	1.089252
C33	H53	1.086227

Solvation input


CPCM Dielectric	-0.05420111Eh
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	-2072.99021438	Eh
Nuclear Repulsion	4159.27663421	Eh
Electronic Energy	-6232.26684859	Eh
One Electron Energy	-11121.68620472	Eh
Two Electron Energy	4889.41935613	Eh
Potential Energy	-4138.42598393	Eh
Kinetic Energy	2065.43576955	Eh
Virial Ratio	2.00365755
Dispersion correction	-0.038389529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.44728	8.66427	-0.78302
y	14.25673	-12.47855	1.77818
z	-9.29615	8.13472	-1.16143
μ [Debye]			5.75366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.99021438	Eh
Final Single Point Energy	-2073.0286039
CPCM Dielectric	-0.05420111	Eh
Nuclear Repulsion	4159.27663421	Eh
Dispersion correction	-0.038389529	Eh

Report data

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