azimsulfuron_CONF6_octanol

Title:	azimsulfuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427282
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF6_octanol
S	-1.964755	0.873234	1.506710
O	-1.800974	-0.241396	2.411352
O	-2.598865	2.084637	1.969494
O	-1.105848	2.790477	-0.527146
O	5.286960	0.872950	-1.675977
O	3.143091	-1.146662	1.910513
N	-3.875048	0.908991	-0.492266
N	-0.438919	1.209401	0.958987
N	-4.333929	0.212032	-1.515048
N	-1.564768	-3.019141	-1.124414
N	-0.395471	-1.709336	0.197196
N	-0.432080	-3.552896	-0.758075
N	1.047034	2.118575	-0.578664
N	0.278393	-2.797648	0.026373
N	3.167009	1.506471	-1.118910
N	2.081893	0.481213	0.706935
C	-2.807421	0.303360	0.071867
C	-2.566873	-0.858980	-0.645653
C	-3.564877	-0.851259	-1.626738
C	-1.525487	-1.852229	-0.509714
C	-4.539764	2.153417	-0.150170
C	-0.227717	2.089677	-0.071540
C	2.143270	1.326269	-0.305690
C	-0.013749	-4.872958	-1.169969
C	4.227559	0.743265	-0.898434
C	3.149753	-0.282873	0.913834
C	4.282848	-0.200282	0.120816
C	5.251659	1.829601	-2.731346
C	2.039489	-1.162900	2.813257
H	-3.735479	-1.576809	-2.406500
H	0.317676	0.548954	1.190565
H	-5.019442	2.086806	0.822515
H	-5.298189	2.316542	-0.908384
H	-3.838361	2.981418	-0.162531
H	-0.707345	-5.614195	-0.781107
H	0.978719	-5.054472	-0.771388
H	0.010196	-4.924811	-2.255003
H	5.152694	-0.817830	0.290862
H	6.214612	1.751793	-3.229391
H	5.124590	2.844257	-2.353442
H	4.459166	1.612254	-3.447659
H	1.929440	-0.206728	3.326589
H	2.273456	-1.930830	3.546104
H	1.105663	-1.422694	2.316415
H	1.168740	2.759721	-1.351748

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	C17	1.758868
S1	N8	1.655652
S1	O2	1.444853
S1	O3	1.443524
O4	C22	1.212358
O5	C28	1.424862
O5	C25	1.320501
O6	C29	1.425885
O6	C26	1.318918
N7	C21	1.451714
N7	C17	1.350875
N7	N9	1.320003
N8	C22	1.371670
N8	H31	1.030657
N9	C19	1.317005
N10	C20	1.319501
N10	N12	1.304638
N11	C20	1.340551
N11	N14	1.291393
N12	C24	1.444722
N12	N14	1.300204
N13	C23	1.379854
N13	C22	1.372224
N13	H45	1.011701
N15	C25	1.325088
N15	C23	1.319788
N16	C26	1.329270
N16	C23	1.320339
C17	C18	1.386987
C18	C20	1.445513
C18	C19	1.399500
C19	H30	1.078683
C21	H32	1.086574
C21	H34	1.085221
C21	H33	1.084761
C24	H35	1.087070
C24	H37	1.086536
C24	H36	1.084807
C25	C27	1.390039
C26	C27	1.385497
C27	H38	1.080238
C28	H40	1.090176
C28	H41	1.090133
C28	H39	1.086914
C29	H42	1.090819
C29	H44	1.089209
C29	H43	1.086978

Solvation input


CPCM Dielectric	-0.03847569Eh
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	-1826.98926690	Eh
Nuclear Repulsion	3228.50831414	Eh
Electronic Energy	-5055.49758104	Eh
One Electron Energy	-8922.51531591	Eh
Two Electron Energy	3867.01773487	Eh
Potential Energy	-3647.57272098	Eh
Kinetic Energy	1820.58345409	Eh
Virial Ratio	2.00351855
Dispersion correction	-0.025920552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52417	-7.25935	2.26482
y	-4.64458	2.78396	-1.86062
z	-5.98723	4.14776	-1.83947
μ [Debye]			8.79585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.9892669	Eh
Final Single Point Energy	-1827.01518745
CPCM Dielectric	-0.03847569	Eh
Nuclear Repulsion	3228.50831414	Eh
Dispersion correction	-0.025920552	Eh

Report data

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