cinosulfuron_CONF163_octanol

Title:	cinosulfuron_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426801
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_CONF163_octanol
S	-2.372967	-1.612386	-0.141231
O	-1.520712	0.865001	1.137423
O	-2.105666	-1.985406	1.233554
O	-3.079539	-2.537125	-1.001531
O	1.078027	2.523381	2.933262
O	-1.544374	-0.621540	-2.817756
O	2.903157	-1.467817	1.556620
O	4.965258	0.683682	-1.804024
N	-0.855131	-1.320508	-0.770896
N	0.645730	-0.426699	-2.307537
N	2.840935	0.117964	-2.070183
N	1.719317	-0.988216	-0.324646
N	3.978065	-0.400028	-0.066565
C	-3.182055	-0.050600	-0.224428
C	-2.656866	1.052600	0.464367
C	-4.345222	0.056084	-0.972756
C	-3.333237	2.266534	0.383178
C	-0.886905	1.973668	1.760024
C	-5.012641	1.266392	-1.038957
C	-4.499566	2.361458	-0.360521
C	0.399794	1.442479	2.355760
C	-0.657885	-0.791451	-2.013187
C	1.772237	-0.438069	-1.535478
C	2.309131	2.145679	3.497459
C	2.851883	-0.945909	0.357016
C	3.909565	0.112453	-1.282190
C	1.763980	-2.165648	2.061961
C	6.164242	0.755918	-1.031956
H	-4.728847	-0.801467	-1.506815
H	-2.962608	3.144036	0.894226
H	-0.048552	-1.391559	-0.140587
H	-1.526611	2.395950	2.540675
H	-0.669319	2.753682	1.023954
H	-5.919501	1.352719	-1.620478
H	-5.010157	3.314155	-0.409018
H	0.175720	0.667245	3.101967
H	1.000667	0.979329	1.561213
H	0.759675	-0.011810	-3.224049
H	2.989745	1.713956	2.753076
H	2.778030	3.038763	3.909396
H	2.186265	1.416073	4.306585
H	2.055071	-2.526741	3.043885
H	1.504436	-3.014565	1.429712
H	0.898633	-1.511594	2.171841
H	6.012546	1.317669	-0.110975
H	6.882006	1.278043	-1.658209
H	6.546419	-0.235778	-0.792991

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	1.760886
S1	N9	1.668981
S1	O3	1.449354
S1	O4	1.447240
O2	C18	1.420734
O2	C15	1.333808
O5	C24	1.405914
O5	C21	1.400663
O6	C22	1.209158
O7	C27	1.428307
O7	C25	1.309224
O8	C28	1.427890
O8	C26	1.308855
N9	C22	1.364586
N9	H31	1.026113
N10	C22	1.385315
N10	C23	1.365731
N10	H38	1.012477
N11	C26	1.327755
N11	C23	1.318028
N12	C23	1.331006
N12	C25	1.322558
N13	C25	1.321247
N13	C26	1.321012
C14	C15	1.402609
C14	C16	1.387204
C15	C17	1.392015
C16	C19	1.383718
C16	H29	1.080639
C17	C20	1.386514
C17	H30	1.080993
C18	C21	1.514152
C18	H33	1.094333
C18	H32	1.094058
C19	C20	1.386611
C19	H34	1.080747
C20	H35	1.081983
C21	H36	1.099100
C21	H37	1.098572
C24	H39	1.097145
C24	H41	1.096406
C24	H40	1.089568
C27	H44	1.090269
C27	H43	1.089845
C27	H42	1.085954
C28	H45	1.089395
C28	H47	1.089323
C28	H46	1.086275

Solvation input


CPCM Dielectric	-0.04622738Eh
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	-1781.75335874	Eh
Nuclear Repulsion	3085.28334541	Eh
Electronic Energy	-4867.03670414	Eh
One Electron Energy	-8576.63100520	Eh
Two Electron Energy	3709.59430106	Eh
Potential Energy	-3557.05433691	Eh
Kinetic Energy	1775.30097817	Eh
Virial Ratio	2.00363453
Dispersion correction	-0.026708092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25606	-10.02304	2.23302
y	13.53326	-11.34178	2.19147
z	16.88443	-15.49009	1.39434
μ [Debye]			8.70658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75335874	Eh
Final Single Point Energy	-1781.78006683
CPCM Dielectric	-0.04622738	Eh
Nuclear Repulsion	3085.28334541	Eh
Dispersion correction	-0.026708092	Eh

Report data

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