bensulfuron_CONF514_octanol

Title:	bensulfuron_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427435
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_CONF514_octanol
S	1.422027	-1.718041	-0.494285
O	0.906266	-1.354356	-1.803179
O	1.632941	-3.113237	-0.164158
O	2.012567	0.856427	-3.839828
O	3.616660	-0.465761	-3.033973
O	1.235685	-1.730670	2.506070
O	-3.430956	0.645286	-0.954956
O	-5.198236	0.266768	3.321212
N	0.311654	-1.038570	0.547684
N	-0.863143	-0.901349	2.543345
N	-2.135446	-0.119265	0.762254
N	-3.023389	-0.308277	2.937624
C	2.943773	-0.829407	-0.168121
C	2.787663	0.643540	-0.375537
C	2.683496	1.234964	-1.641461
C	2.691579	1.450989	0.752134
C	2.497395	2.610627	-1.745457
C	2.528754	2.823130	0.642131
C	2.432725	3.404729	-0.611336
C	2.824240	0.432801	-2.888820
C	0.296818	-1.264346	1.897253
C	-2.055901	-0.420781	2.047130
C	-3.304600	0.333979	0.321195
C	-4.184727	0.142348	2.484915
C	-4.397967	0.491299	1.155683
C	2.066995	0.180185	-5.095194
C	-2.312566	0.474946	-1.822313
C	-5.016431	-0.099656	4.686268
H	3.682963	-1.290190	-0.823306
H	3.220272	-1.063926	0.859936
H	2.756892	0.998625	1.733911
H	-0.532441	-0.617824	0.133303
H	2.422437	3.077116	-2.718372
H	2.474191	3.432234	1.534558
H	2.307110	4.474581	-0.710762
H	-0.853834	-1.071881	3.540487
H	-5.350269	0.855529	0.798854
H	1.320105	0.657922	-5.723159
H	3.046337	0.279037	-5.563631
H	1.821777	-0.876448	-4.987630
H	-2.652495	0.791797	-2.804742
H	-1.470468	1.100636	-1.523664
H	-1.999724	-0.568237	-1.878717
H	-5.977722	0.069236	5.164461
H	-4.744244	-1.150153	4.790230
H	-4.260696	0.516970	5.173122

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	1.792140
S1	N9	1.667426
S1	O2	1.453093
S1	O3	1.449152
O4	C26	1.426958
O4	C20	1.320109
O5	C20	1.206819
O6	C21	1.212265
O7	C27	1.425524
O7	C23	1.319636
O8	C28	1.425025
O8	C24	1.319876
N9	C21	1.368405
N9	H32	1.030163
N10	C22	1.378349
N10	C21	1.376485
N10	H36	1.011662
N11	C23	1.329242
N11	C22	1.322175
N12	C24	1.325411
N12	C22	1.319723
C13	C14	1.495649
C13	H30	1.090116
C13	H29	1.089950
C14	C15	1.401141
C14	C16	1.390269
C15	C20	1.489691
C15	C17	1.392084
C16	C18	1.386140
C16	H31	1.082952
C17	C19	1.386005
C17	H33	1.081570
C18	C19	1.385156
C18	H34	1.081855
C19	H35	1.081780
C23	C25	1.384403
C24	C25	1.390718
C25	H37	1.080217
C26	H39	1.090099
C26	H40	1.090034
C26	H38	1.086470
C27	H42	1.090783
C27	H43	1.090542
C27	H41	1.086790
C28	H45	1.090155
C28	H46	1.090133
C28	H44	1.086864

Solvation input


CPCM Dielectric	-0.04160057Eh
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	-1764.53563148	Eh
Nuclear Repulsion	2988.03340205	Eh
Electronic Energy	-4752.56903353	Eh
One Electron Energy	-8359.62858305	Eh
Two Electron Energy	3607.05954953	Eh
Potential Energy	-3522.67363374	Eh
Kinetic Energy	1758.13800226	Eh
Virial Ratio	2.00363887
Dispersion correction	-0.025581107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67807	2.65525	-2.02282
y	9.70634	-6.55736	3.14898
z	-3.17415	3.83263	0.65848
μ [Debye]			9.65932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53563148	Eh
Final Single Point Energy	-1764.56121259
CPCM Dielectric	-0.04160057	Eh
Nuclear Repulsion	2988.03340205	Eh
Dispersion correction	-0.025581107	Eh

Report data

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