bensulfuron_CONF513_octanol

Title:	bensulfuron_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427436
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_CONF513_octanol
S	1.812030	-1.257809	0.667429
O	2.128332	-2.422481	1.468332
O	2.175576	0.066668	1.140760
O	3.702514	2.411034	-0.483307
O	4.685067	0.419710	-0.677327
O	-0.215746	-3.261386	-0.275825
O	-5.981199	-0.139937	1.470155
O	-2.069161	2.315234	1.937934
N	0.163236	-1.138492	0.445242
N	-1.991139	-1.978017	0.265894
N	-3.984558	-1.059333	0.858310
N	-2.001997	0.193508	1.097093
C	2.464911	-1.519522	-0.981190
C	2.086516	-0.416051	-1.917315
C	2.666327	0.858835	-1.876718
C	1.074686	-0.663609	-2.838423
C	2.230159	1.841997	-2.760930
C	0.659108	0.312989	-3.730069
C	1.241038	1.569391	-3.692534
C	3.785151	1.177364	-0.946041
C	-0.640228	-2.199083	0.126205
C	-2.679012	-0.892415	0.764760
C	-4.671412	-0.035395	1.344729
C	-2.702148	1.212201	1.586096
C	-4.077005	1.157825	1.740233
C	4.737498	2.850916	0.395604
C	-6.615368	-1.355234	1.081858
C	-0.651697	2.373987	1.798631
H	2.076880	-2.481821	-1.314501
H	3.540510	-1.627365	-0.842508
H	0.612232	-1.642505	-2.866479
H	-0.300560	-0.277790	0.769130
H	2.677831	2.826358	-2.741770
H	-0.117017	0.089545	-4.449895
H	0.929057	2.339154	-4.385688
H	-2.570850	-2.766531	0.009667
H	-4.646625	1.983833	2.140325
H	5.714622	2.822700	-0.086732
H	4.493504	3.878363	0.650872
H	4.765176	2.251677	1.305720
H	-6.479845	-1.559813	0.019683
H	-6.251093	-2.204461	1.660160
H	-7.673297	-1.211918	1.285991
H	-0.153491	1.626417	2.416800
H	-0.342710	2.263712	0.758306
H	-0.363774	3.362738	2.145849

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	1.792398
S1	N9	1.667970
S1	O3	1.452738
S1	O2	1.448431
O4	C26	1.427296
O4	C20	1.320187
O5	C20	1.206688
O6	C21	1.212560
O7	C27	1.424743
O7	C23	1.319925
O8	C28	1.425504
O8	C24	1.319524
N9	C21	1.368281
N9	H32	1.029960
N10	C22	1.378611
N10	C21	1.375988
N10	H36	1.011668
N11	C23	1.325451
N11	C22	1.319494
N12	C24	1.329312
N12	C22	1.322128
C13	C14	1.495714
C13	H30	1.089851
C13	H29	1.089809
C14	C15	1.401129
C14	C16	1.390512
C15	C20	1.489761
C15	C17	1.392365
C16	C18	1.386175
C16	H31	1.083000
C17	C19	1.385843
C17	H33	1.081547
C18	C19	1.385134
C18	H34	1.081872
C19	H35	1.081818
C23	C25	1.390510
C24	C25	1.384538
C25	H37	1.080199
C26	H38	1.090053
C26	H40	1.090030
C26	H39	1.086436
C27	H41	1.090154
C27	H42	1.090099
C27	H43	1.086933
C28	H45	1.090830
C28	H44	1.090506
C28	H46	1.086779

Solvation input


CPCM Dielectric	-0.04153156Eh
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	-1764.53581740	Eh
Nuclear Repulsion	2986.04156232	Eh
Electronic Energy	-4750.57737972	Eh
One Electron Energy	-8355.66533317	Eh
Two Electron Energy	3605.08795345	Eh
Potential Energy	-3522.67600167	Eh
Kinetic Energy	1758.14018427	Eh
Virial Ratio	2.00363773
Dispersion correction	-0.025501971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95797	1.23822	-2.71976
y	9.93949	-7.68562	2.25387
z	-3.63765	2.19169	-1.44595
μ [Debye]			9.70148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.5358174	Eh
Final Single Point Energy	-1764.56131937
CPCM Dielectric	-0.04153156	Eh
Nuclear Repulsion	2986.04156232	Eh
Dispersion correction	-0.025501971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License