bensulfuron_CONF471_octanol

Title:	bensulfuron_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427452
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF471_octanol
S	2.500923	-1.054333	1.357831
O	3.126242	-2.349599	1.513013
O	2.591714	-0.075168	2.424882
O	1.646458	-0.785775	-2.678581
O	-0.489706	-0.217594	-2.400204
O	0.878228	-3.021895	-0.275560
O	-5.013305	0.229851	-0.612257
O	-1.722733	2.170795	2.026541
N	0.858161	-1.224318	1.127342
N	-1.080738	-1.962060	0.097165
N	-3.057345	-0.883468	-0.236718
N	-1.400984	0.099656	1.121406
C	3.083712	-0.313802	-0.182413
C	2.334613	0.953049	-0.461582
C	1.183577	1.029792	-1.261665
C	2.734335	2.091012	0.236349
C	0.432540	2.204953	-1.277758
C	2.005830	3.266954	0.179301
C	0.833179	3.316554	-0.558905
C	0.679173	-0.057866	-2.148596
C	0.274398	-2.131864	0.281909
C	-1.875712	-0.862468	0.348931
C	-3.819130	0.184256	-0.051198
C	-2.167639	1.172617	1.286477
C	-3.419917	1.280540	0.706493
C	1.274670	-1.862878	-3.541150
C	-5.434461	-0.863440	-1.422825
C	-0.457783	2.040737	2.669131
H	3.007221	-1.083523	-0.944867
H	4.146140	-0.126234	-0.009568
H	3.628928	2.050923	0.843706
H	0.248414	-0.471761	1.483005
H	-0.470691	2.249052	-1.871234
H	2.340892	4.134762	0.731507
H	0.241532	4.221697	-0.582641
H	-1.496887	-2.642201	-0.525600
H	-4.046088	2.150569	0.840109
H	0.634024	-2.581957	-3.032818
H	0.773642	-1.496307	-4.436468
H	2.204395	-2.348254	-3.823078
H	-5.501384	-1.788994	-0.850831
H	-6.423498	-0.595185	-1.785208
H	-4.769663	-1.014349	-2.273480
H	-0.292833	2.981209	3.188467
H	-0.460995	1.229213	3.398038
H	0.350870	1.891166	1.954304

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	C13	1.805652
S1	N9	1.667539
S1	O3	1.451070
S1	O2	1.446658
O4	C26	1.429126
O4	C20	1.321505
O5	C20	1.206274
O6	C21	1.211420
O7	C27	1.424668
O7	C23	1.320197
O8	C28	1.424758
O8	C24	1.319847
N9	C21	1.370830
N9	H32	1.031809
N10	C22	1.380026
N10	C21	1.378172
N10	H36	1.011735
N11	C23	1.324677
N11	C22	1.318970
N12	C24	1.329005
N12	C22	1.322031
C13	C14	1.497997
C13	H30	1.092616
C13	H29	1.086120
C14	C15	1.403890
C14	C16	1.393501
C15	C20	1.491332
C15	C17	1.394747
C16	C18	1.384490
C16	H31	1.082029
C17	C19	1.383083
C17	H33	1.081658
C18	C19	1.386549
C18	H34	1.081799
C19	H35	1.081616
C23	C25	1.391153
C24	C25	1.384279
C25	H37	1.080229
C26	H39	1.089494
C26	H38	1.088992
C26	H40	1.086030
C27	H43	1.090112
C27	H41	1.090095
C27	H42	1.086957
C28	H45	1.090819
C28	H46	1.089619
C28	H44	1.086925

Solvation input


CPCM Dielectric	-0.04030178Eh
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	-1764.52855253	Eh
Nuclear Repulsion	3174.49155779	Eh
Electronic Energy	-4939.02011032	Eh
One Electron Energy	-8732.47760892	Eh
Two Electron Energy	3793.45749860	Eh
Potential Energy	-3522.66960155	Eh
Kinetic Energy	1758.14104902	Eh
Virial Ratio	2.00363310
Dispersion correction	-0.032987487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.47534	4.20030	-1.27504
y	6.69959	-4.51275	2.18684
z	-7.36672	5.93153	-1.43519
μ [Debye]			7.39647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52855253	Eh
Final Single Point Energy	-1764.56154002
CPCM Dielectric	-0.04030178	Eh
Nuclear Repulsion	3174.49155779	Eh
Dispersion correction	-0.032987487	Eh

Report data

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