cinosulfuron_CONF39_octanol

Title:	cinosulfuron_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426766
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF39_octanol
S	-2.193435	-1.500409	-0.247345
O	-1.017034	0.945122	0.797905
O	-1.942269	-1.902418	1.123163
O	-2.977986	-2.363474	-1.104160
O	-0.148682	1.328664	3.634242
O	-1.312660	-0.594118	-2.941206
O	2.971881	-1.193016	1.624625
O	5.248092	0.417902	-1.897136
N	-0.664860	-1.328946	-0.890640
N	0.873199	-0.449477	-2.395627
N	3.091274	-0.013409	-2.152505
N	1.864427	-0.855272	-0.332147
N	4.154313	-0.401246	-0.080204
C	-2.895791	0.116150	-0.301005
C	-2.223584	1.198213	0.287263
C	-4.135632	0.277667	-0.902383
C	-2.840192	2.446690	0.268285
C	-0.189894	1.995550	1.286040
C	-4.737497	1.523501	-0.913212
C	-4.084200	2.596282	-0.325390
C	-0.455676	2.359752	2.730984
C	-0.442714	-0.784231	-2.123663
C	1.978799	-0.444807	-1.592478
C	-1.217595	0.465906	3.951688
C	2.982104	-0.810798	0.373479
C	4.143874	-0.015494	-1.342928
C	1.744259	-1.636741	2.207103
C	6.439236	0.472710	-1.111827
H	-4.630627	-0.565116	-1.364248
H	-2.367937	3.311680	0.712333
H	0.121934	-1.335737	-0.230031
H	-0.268257	2.885116	0.654468
H	0.829674	1.622870	1.183029
H	-5.704214	1.653339	-1.378733
H	-4.544900	3.575316	-0.326790
H	0.201779	3.203900	2.960491
H	-1.484744	2.716283	2.869123
H	1.025642	-0.097867	-3.332715
H	-0.900768	-0.151386	4.792914
H	-2.110486	1.021836	4.261880
H	-1.498910	-0.199126	3.131847
H	1.992386	-1.924873	3.224597
H	1.339077	-2.500308	1.680704
H	1.006775	-0.834999	2.237260
H	6.735898	-0.516629	-0.765363
H	6.322976	1.136224	-0.255565
H	7.205268	0.868421	-1.772681

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	C14	1.763362
S1	N9	1.667264
S1	O3	1.450168
S1	O4	1.447250
O2	C18	1.423318
O2	C15	1.334381
O5	C24	1.409858
O5	C21	1.404729
O6	C22	1.208853
O7	C27	1.429415
O7	C25	1.308267
O8	C28	1.427774
O8	C26	1.309304
N9	C22	1.366166
N9	H31	1.027373
N10	C22	1.384793
N10	C23	1.366536
N10	H38	1.012424
N11	C26	1.327925
N11	C23	1.318080
N12	C23	1.330412
N12	C25	1.322531
N13	C25	1.321981
N13	C26	1.320373
C14	C15	1.403133
C14	C16	1.387425
C15	C17	1.392573
C16	C19	1.383641
C16	H29	1.081028
C17	C20	1.386501
C17	H30	1.080931
C18	C21	1.513653
C18	H32	1.093779
C18	H33	1.090422
C19	C20	1.386792
C19	H34	1.080791
C20	H35	1.082014
C21	H37	1.097806
C21	H36	1.094306
C24	H40	1.096600
C24	H41	1.092495
C24	H39	1.090454
C27	H44	1.089763
C27	H43	1.089503
C27	H42	1.086223
C28	H46	1.089473
C28	H45	1.089421
C28	H47	1.086333

Solvation input


CPCM Dielectric	-0.04666289Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75110447	Eh
Nuclear Repulsion	3113.31047622	Eh
Electronic Energy	-4895.06158069	Eh
One Electron Energy	-8632.85378589	Eh
Two Electron Energy	3737.79220520	Eh
Potential Energy	-3557.05559208	Eh
Kinetic Energy	1775.30448761	Eh
Virial Ratio	2.00363127
Dispersion correction	-0.028323380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.96294	-1.46528	1.49767
y	13.56816	-10.51686	3.05130
z	18.08777	-16.85362	1.23415
μ [Debye]			9.19152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75110447	Eh
Final Single Point Energy	-1781.77942785
CPCM Dielectric	-0.04666289	Eh
Nuclear Repulsion	3113.31047622	Eh
Dispersion correction	-0.028323380	Eh

Report data

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