cinosulfuron_CONF132_octanol

Title:	cinosulfuron_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426812
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_CONF132_octanol
S	-2.357418	-1.617746	-0.137564
O	-1.531643	0.864790	1.157082
O	-2.074311	-2.008730	1.229119
O	-3.052934	-2.538370	-1.011177
O	1.139508	2.600049	2.767063
O	-1.540522	-0.609134	-2.819619
O	2.912481	-1.477143	1.539872
O	4.991733	0.626585	-1.840875
N	-0.847683	-1.292527	-0.767968
N	0.650733	-0.414119	-2.314420
N	2.857625	0.092619	-2.094166
N	1.725631	-0.977350	-0.333231
N	3.998155	-0.437881	-0.095369
C	-3.199644	-0.071567	-0.184118
C	-2.689661	1.031795	0.515746
C	-4.384407	0.017047	-0.900640
C	-3.403824	2.225968	0.480430
C	-0.893043	1.989322	1.746137
C	-5.088197	1.208274	-0.923205
C	-4.591394	2.302525	-0.231123
C	0.454389	1.500475	2.234654
C	-0.653504	-0.773312	-2.014708
C	1.781655	-0.439016	-1.549470
C	2.451361	2.276912	3.156868
C	2.864269	-0.958931	0.338948
C	3.930605	0.072497	-1.311980
C	1.756094	-2.132097	2.063823
C	6.194998	0.685213	-1.074427
H	-4.757121	-0.840077	-1.443410
H	-3.048165	3.101981	1.004845
H	-0.040419	-1.355106	-0.138030
H	-1.488067	2.380079	2.577090
H	-0.757484	2.784656	1.006650
H	-6.012301	1.279765	-1.479263
H	-5.132297	3.239532	-0.241798
H	0.319832	0.712206	2.988585
H	1.004371	1.065757	1.389455
H	0.765795	-0.008805	-3.235055
H	3.058744	1.930775	2.311393
H	2.913148	3.176916	3.560696
H	2.474793	1.500145	3.930031
H	0.922979	-1.442144	2.196121
H	2.052153	-2.511723	3.037653
H	1.448102	-2.965399	1.433015
H	6.565542	-0.310621	-0.833892
H	6.054248	1.251638	-0.154291
H	6.916968	1.196419	-1.705111

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	1.761301
S1	N9	1.668076
S1	O3	1.449428
S1	O4	1.447236
O2	C18	1.421045
O2	C15	1.334244
O5	C24	1.406173
O5	C21	1.400682
O6	C22	1.208982
O7	C27	1.428538
O7	C25	1.308849
O8	C28	1.427840
O8	C26	1.308715
N9	C22	1.364423
N9	H31	1.025872
N10	C22	1.385598
N10	C23	1.365560
N10	H38	1.012466
N11	C26	1.327971
N11	C23	1.317968
N12	C23	1.331232
N12	C25	1.322369
N13	C25	1.321296
N13	C26	1.321057
C14	C15	1.402605
C14	C16	1.387415
C15	C17	1.391878
C16	C19	1.383782
C16	H29	1.080822
C17	C20	1.386539
C17	H30	1.081158
C18	C21	1.514329
C18	H33	1.094428
C18	H32	1.094179
C19	C20	1.386786
C19	H34	1.080870
C20	H35	1.081976
C21	H36	1.099038
C21	H37	1.098099
C24	H39	1.097066
C24	H41	1.096219
C24	H40	1.089188
C27	H42	1.089779
C27	H44	1.089573
C27	H43	1.086329
C28	H46	1.089632
C28	H45	1.089424
C28	H47	1.086432

Solvation input


CPCM Dielectric	-0.04631591Eh
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	-1781.75318003	Eh
Nuclear Repulsion	3086.48935902	Eh
Electronic Energy	-4868.24253905	Eh
One Electron Energy	-8578.99341495	Eh
Two Electron Energy	3710.75087590	Eh
Potential Energy	-3557.05353621	Eh
Kinetic Energy	1775.30035619	Eh
Virial Ratio	2.00363478
Dispersion correction	-0.026889332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43634	-10.23474	2.20160
y	13.88025	-11.65120	2.22905
z	16.14754	-14.76953	1.37800
μ [Debye]			8.69971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75318003	Eh
Final Single Point Energy	-1781.78006936
CPCM Dielectric	-0.04631591	Eh
Nuclear Repulsion	3086.48935902	Eh
Dispersion correction	-0.026889332	Eh

Report data

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