cinosulfuron_CONF162_octanol

Title:	cinosulfuron_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426802
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_CONF162_octanol
S	-2.125586	-1.145755	0.798574
O	-1.847585	1.768240	1.118047
O	-1.757320	-0.896005	2.177517
O	-2.683107	-2.435821	0.442072
O	0.835007	3.232314	1.626448
O	-1.606511	-1.173454	-2.108125
O	5.163727	-0.969411	-2.352880
O	3.286328	-1.028700	1.724482
N	-0.699787	-0.913609	-0.045137
N	0.636255	-1.013148	-1.954425
N	1.959986	-0.995543	-0.050015
N	2.895065	-0.997224	-2.209711
N	4.297590	-1.011984	-0.314055
C	-3.210947	0.102243	0.197299
C	-2.964788	1.458884	0.460967
C	-4.342640	-0.300585	-0.498831
C	-3.895227	2.394798	0.010676
C	-1.627615	3.121964	1.506862
C	-5.258244	0.638996	-0.935779
C	-5.025870	1.980959	-0.675264
C	-0.370936	3.221715	2.343860
C	-0.632282	-1.052823	-1.401478
C	1.868242	-1.002462	-1.367241
C	1.228525	1.990865	1.092229
C	4.076596	-0.992968	-1.624662
C	3.206879	-1.013233	0.418807
C	5.042887	-0.921705	-3.774855
C	4.576893	-1.068786	2.335251
H	-4.513251	-1.348292	-0.700029
H	-3.750520	3.450992	0.187298
H	0.174383	-0.880670	0.492549
H	-2.469685	3.472388	2.112661
H	-1.546983	3.768313	0.626788
H	-6.140464	0.324595	-1.475169
H	-5.734152	2.726698	-1.011594
H	-0.420332	4.179656	2.866670
H	-0.378089	2.435820	3.111986
H	0.642598	-1.050455	-2.965852
H	0.639823	1.704457	0.216887
H	2.269120	2.088377	0.780497
H	1.165672	1.188473	1.835808
H	4.539519	-1.806366	-4.163227
H	6.061179	-0.891565	-4.152220
H	4.510630	-0.028476	-4.099995
H	5.128087	-1.961836	2.043236
H	4.391250	-1.092666	3.405262
H	5.163022	-0.183916	2.089397

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	1.759841
S1	N9	1.672914
S1	O4	1.449894
S1	O3	1.448958
O2	C18	1.425529
O2	C15	1.332516
O5	C24	1.407637
O5	C21	1.403243
O6	C22	1.209555
O7	C27	1.427897
O7	C25	1.308706
O8	C28	1.428357
O8	C26	1.308181
N9	C22	1.365137
N9	H31	1.026822
N10	C22	1.384381
N10	C23	1.364804
N10	H38	1.012135
N11	C26	1.332235
N11	C23	1.320435
N12	C23	1.328213
N12	C25	1.318452
N13	C25	1.329244
N13	C26	1.314054
C14	C15	1.403777
C14	C16	1.388379
C15	C17	1.394422
C16	C19	1.382775
C16	H29	1.080407
C17	C20	1.385688
C17	H30	1.080593
C18	C21	1.513195
C18	H32	1.094930
C18	H33	1.094897
C19	C20	1.386626
C19	H34	1.080788
C20	H35	1.082085
C21	H37	1.098954
C21	H36	1.092438
C24	H41	1.095761
C24	H39	1.093080
C24	H40	1.090653
C27	H44	1.089436
C27	H42	1.089421
C27	H43	1.086385
C28	H47	1.089489
C28	H45	1.089324
C28	H46	1.086258

Solvation input


CPCM Dielectric	-0.04682468Eh
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	-1781.75347159	Eh
Nuclear Repulsion	3045.69684960	Eh
Electronic Energy	-4827.45032119	Eh
One Electron Energy	-8498.80039983	Eh
Two Electron Energy	3671.35007864	Eh
Potential Energy	-3557.04601258	Eh
Kinetic Energy	1775.29254098	Eh
Virial Ratio	2.00363936
Dispersion correction	-0.025751844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12359	-7.42725	1.69633
y	15.55430	-13.29283	2.26147
z	1.90541	-3.12411	-1.21870
μ [Debye]			7.82486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75347159	Eh
Final Single Point Energy	-1781.77922344
CPCM Dielectric	-0.04682468	Eh
Nuclear Repulsion	3045.6968496	Eh
Dispersion correction	-0.025751844	Eh

Report data

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