bensulfuron_CONF598_octanol

Title:	bensulfuron_CONF598_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427409
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_CONF598_octanol
S	0.679995	-0.801804	-0.625988
O	-0.005417	-2.017876	-1.028620
O	1.862881	-0.899018	0.206972
O	4.862511	-0.342224	-0.636988
O	3.645651	1.438475	-1.207746
O	0.759513	1.899962	0.661345
O	-4.253274	-1.805719	1.392938
O	-5.042338	1.826674	4.174870
N	-0.503686	0.080341	0.146963
N	-1.270896	1.698080	1.625034
N	-2.768010	-0.073699	1.472901
N	-3.156643	1.768006	2.892186
C	1.073013	0.162781	-2.086253
C	2.125120	-0.572016	-2.861618
C	3.477556	-0.563195	-2.496714
C	1.721681	-1.364288	-3.930204
C	4.390342	-1.330652	-3.213979
C	2.639129	-2.107930	-4.656191
C	3.977007	-2.090845	-4.296926
C	3.977004	0.292769	-1.383352
C	-0.258369	1.259641	0.801667
C	-2.449188	1.093686	2.005408
C	-3.902069	-0.632321	1.884062
C	-4.289446	1.204843	3.286795
C	-4.730387	-0.026207	2.813363
C	5.425149	0.376776	0.460423
C	-3.391319	-2.448742	0.456932
C	-4.607207	3.083238	4.687070
H	1.379098	1.152807	-1.756725
H	0.146568	0.252163	-2.653471
H	0.674605	-1.391793	-4.203774
H	-1.394503	-0.395701	0.350062
H	5.436833	-1.326424	-2.940114
H	2.305425	-2.704765	-5.494513
H	4.701115	-2.669723	-4.854384
H	-1.086353	2.587927	2.069749
H	-5.651308	-0.479820	3.149574
H	5.983929	1.250229	0.124179
H	4.654918	0.688888	1.165778
H	6.102858	-0.314819	0.953047
H	-2.408202	-2.649552	0.884202
H	-3.869660	-3.395340	0.219630
H	-3.286998	-1.868333	-0.460538
H	-5.370431	3.389630	5.397666
H	-3.650156	3.000254	5.202359
H	-4.527372	3.834069	3.900771

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	1.793673
S1	N9	1.666353
S1	O2	1.452836
S1	O3	1.449997
O4	C26	1.427527
O4	C20	1.320757
O5	C20	1.205518
O6	C21	1.210696
O7	C27	1.425676
O7	C23	1.319625
O8	C28	1.425006
O8	C24	1.319923
N9	C21	1.370973
N9	H32	1.030252
N10	C22	1.377806
N10	C21	1.376725
N10	H36	1.011758
N11	C23	1.329361
N11	C22	1.322119
N12	C24	1.325184
N12	C22	1.319688
C13	C14	1.499349
C13	H30	1.089966
C13	H29	1.087395
C14	C15	1.400827
C14	C16	1.390084
C15	C20	1.490536
C15	C17	1.391631
C16	C18	1.386280
C16	H31	1.082573
C17	C19	1.386187
C17	H33	1.081741
C18	C19	1.385381
C18	H34	1.081829
C19	H35	1.081754
C23	C25	1.384588
C24	C25	1.390702
C25	H37	1.080231
C26	H38	1.090053
C26	H39	1.090044
C26	H40	1.086403
C27	H43	1.090646
C27	H41	1.090598
C27	H42	1.086817
C28	H46	1.090132
C28	H45	1.090117
C28	H44	1.086892

Solvation input


CPCM Dielectric	-0.04486515Eh
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	-1764.53428400	Eh
Nuclear Repulsion	2903.77331625	Eh
Electronic Energy	-4668.30760026	Eh
One Electron Energy	-8192.30555057	Eh
Two Electron Energy	3523.99795031	Eh
Potential Energy	-3522.67296486	Eh
Kinetic Energy	1758.13868086	Eh
Virial Ratio	2.00363771
Dispersion correction	-0.024076348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13354	-1.64750	-1.78104
y	-0.08391	0.23362	0.14971
z	0.20292	-0.31976	-0.11685
μ [Debye]			4.55270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.534284	Eh
Final Single Point Energy	-1764.55836035
CPCM Dielectric	-0.04486515	Eh
Nuclear Repulsion	2903.77331625	Eh
Dispersion correction	-0.024076348	Eh

Report data

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