nicosulfuron_CONF74_water

Title:	nicosulfuron_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428700
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_CONF74_water
S	1.127890	-2.539003	1.472211
O	2.519733	-2.740727	1.069305
O	0.141194	-2.674584	0.106951
O	-2.780006	-0.151836	0.312378
O	-0.960080	-1.017197	2.796719
O	-0.638005	4.576542	-0.900697
O	3.147970	1.892013	-0.932707
N	-2.853906	-2.361873	-0.150551
N	1.023109	-0.877763	1.711754
N	1.237012	-1.487502	-1.517859
N	-0.378562	0.975580	1.893260
N	-0.505464	2.787560	0.516379
N	1.423432	1.429857	0.497060
C	0.128106	-1.690282	-0.842590
C	-1.050290	-0.968061	-1.032954
C	-2.301349	-1.144775	-0.228374
C	-1.002272	0.068116	-1.958156
C	0.161535	0.301011	-2.670162
C	1.253205	-0.510829	-2.418753
C	-2.505608	-3.491590	-0.985505
C	-3.972692	-2.589020	0.740842
C	-0.160835	-0.351373	2.170343
C	0.212162	1.755727	0.915597
C	0.034312	3.537061	-0.434634
C	1.948600	2.187275	-0.460521
C	1.286221	3.284382	-0.982226
C	-1.948629	4.832723	-0.401410
C	3.884719	0.821780	-0.344541
H	-1.877726	0.680977	-2.124950
H	1.632932	-0.254047	1.161338
H	2.178991	-0.374523	-2.963415
H	-3.414901	-3.890926	-1.436909
H	-1.846459	-3.207728	-1.800354
H	-2.037516	-4.289602	-0.409637
H	-4.028853	-1.816568	1.501013
H	-3.842434	-3.549857	1.239232
H	-4.918614	-2.613895	0.196177
H	-1.300128	1.290527	2.166602
H	1.712283	3.900189	-1.760401
H	-1.938953	5.055825	0.664718
H	-2.620949	3.995973	-0.588672
H	-2.303197	5.703902	-0.944954
H	3.382553	-0.138632	-0.464616
H	4.078805	1.001898	0.712707
H	4.830249	0.788756	-0.878075
H	0.223225	1.092602	-3.402253

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	1.689937
S1	N9	1.681689
S1	O2	1.462960
O3	C14	1.367717
O4	C16	1.227784
O5	C22	1.214274
O6	C27	1.425711
O6	C24	1.322780
O7	C28	1.426232
O7	C25	1.322357
N8	C21	1.448399
N8	C20	1.447315
N8	C16	1.338919
N9	C22	1.374450
N9	H30	1.031438
N10	C19	1.328820
N10	C14	1.314070
N11	C23	1.383260
N11	C22	1.372947
N11	H38	1.011529
N12	C24	1.325721
N12	C23	1.318727
N13	C25	1.329077
N13	C23	1.322324
C14	C15	1.395155
C15	C16	1.497907
C15	C17	1.389952
C17	C18	1.384066
C17	H29	1.081591
C18	C19	1.383486
C18	H46	1.079990
C19	H31	1.082735
C20	H32	1.090893
C20	H34	1.089751
C20	H33	1.085833
C21	H37	1.091809
C21	H36	1.090214
C21	H35	1.085217
C24	C26	1.389597
C25	C26	1.383678
C26	H39	1.079955
C27	H41	1.089602
C27	H40	1.089264
C27	H42	1.086329
C28	H43	1.090404
C28	H44	1.089901
C28	H45	1.086175

Solvation input


CPCM Dielectric	-0.04745637Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.67567970	Eh
Nuclear Repulsion	3197.84716070	Eh
Electronic Energy	-4958.52284040	Eh
One Electron Energy	-8773.93393541	Eh
Two Electron Energy	3815.41109501	Eh
Potential Energy	-3515.09826729	Eh
Kinetic Energy	1754.42258758	Eh
Virial Ratio	2.00356419
Dispersion correction	-0.033607063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25836	10.40753	-0.85084
y	3.27176	-1.76290	1.50886
z	-9.02337	6.65083	-2.37254
μ [Debye]			7.46679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6756797	Eh
Final Single Point Energy	-1760.70928677
CPCM Dielectric	-0.04745637	Eh
Nuclear Repulsion	3197.8471607	Eh
Dispersion correction	-0.033607063	Eh

Report data

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