nicosulfuron_CONF116_octanol

Title:	nicosulfuron_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428742
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF116_octanol
S	0.040792	-2.826959	-0.094576
O	-0.573165	-3.286028	-1.340002
O	-1.266066	-1.972143	0.566945
O	-2.945376	1.269140	0.629575
O	2.746865	-2.065796	0.779838
O	-0.452457	1.898278	-2.909436
O	3.479362	4.136587	-1.879134
N	-4.040272	-0.704911	0.820338
N	0.950834	-1.477634	-0.485318
N	-0.039217	-1.646955	2.468871
N	2.750739	-0.041042	-0.218077
N	1.114159	0.911913	-1.570745
N	3.112515	2.045509	-1.042059
C	-1.072430	-1.314271	1.733987
C	-1.983290	-0.310640	2.060550
C	-3.043799	0.144072	1.106292
C	-1.752094	0.373398	3.242567
C	-0.676635	0.018132	4.045509
C	0.155945	-0.995378	3.611499
C	-4.232723	-1.991548	1.451088
C	-5.013763	-0.378307	-0.199030
C	2.179213	-1.259454	0.076750
C	2.293019	1.012432	-0.979368
C	0.717650	1.949578	-2.300889
C	2.706125	3.071729	-1.775151
C	1.490385	3.088458	-2.449608
C	-1.283423	0.756834	-2.721249
C	4.726326	4.153682	-1.190128
H	-2.412223	1.178466	3.538393
H	0.568323	-0.740248	-1.096929
H	1.016623	-1.297018	4.195451
H	-3.632390	-2.095247	2.350302
H	-5.277532	-2.092391	1.747514
H	-3.993938	-2.810898	0.771223
H	-4.770064	0.563024	-0.680565
H	-6.012454	-0.299586	0.234334
H	-5.033302	-1.161781	-0.959133
H	3.665781	0.097216	0.190522
H	1.168466	3.931617	-3.043004
H	-0.809652	-0.157379	-3.082050
H	-2.176436	0.942239	-3.312504
H	-1.573814	0.641162	-1.675691
H	5.177943	5.113338	-1.427928
H	5.385945	3.353804	-1.526734
H	4.592380	4.078392	-0.110783
H	-0.481947	0.527440	4.978169

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	O3	1.695936
S1	N9	1.673778
S1	O2	1.462455
O3	C14	1.353616
O4	C16	1.225857
O5	C22	1.211094
O6	C27	1.424364
O6	C24	1.319891
O7	C28	1.424760
O7	C25	1.320087
N8	C21	1.446881
N8	C20	1.445793
N8	C16	1.339963
N9	C22	1.368371
N9	H30	1.031562
N10	C19	1.329752
N10	C14	1.310825
N11	C23	1.377998
N11	C22	1.377713
N11	H38	1.011618
N12	C24	1.329315
N12	C23	1.322702
N13	C25	1.325030
N13	C23	1.320133
C14	C15	1.394125
C15	C16	1.497348
C15	C17	1.385108
C17	C18	1.388359
C17	H29	1.082321
C18	C19	1.381578
C18	H46	1.080348
C19	H31	1.082937
C20	H34	1.091132
C20	H33	1.090717
C20	H32	1.086158
C21	H37	1.091774
C21	H36	1.091506
C21	H35	1.085066
C24	C26	1.384299
C25	C26	1.390394
C26	H39	1.080124
C27	H42	1.091283
C27	H40	1.091064
C27	H41	1.086936
C28	H45	1.090227
C28	H44	1.090048
C28	H43	1.086944

Solvation input


CPCM Dielectric	-0.04218537Eh
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	-1760.68346401	Eh
Nuclear Repulsion	3005.80563610	Eh
Electronic Energy	-4766.48910011	Eh
One Electron Energy	-8389.69011800	Eh
Two Electron Energy	3623.20101789	Eh
Potential Energy	-3515.13835701	Eh
Kinetic Energy	1754.45489299	Eh
Virial Ratio	2.00355015
Dispersion correction	-0.025497642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.61153	12.86321	-0.74833
y	8.99525	-7.50604	1.48921
z	0.96954	0.15388	1.12342
μ [Debye]			5.10883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68346401	Eh
Final Single Point Energy	-1760.70896166
CPCM Dielectric	-0.04218537	Eh
Nuclear Repulsion	3005.8056361	Eh
Dispersion correction	-0.025497642	Eh

Report data

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