bensulfuron_CONF525_octanol

Title:	bensulfuron_CONF525_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427425
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_CONF525_octanol
S	0.586484	-0.255275	-1.377067
O	0.958683	1.099340	-1.003589
O	0.135061	-0.522176	-2.727197
O	3.868280	2.182177	-0.169144
O	3.404683	0.321493	0.965677
O	-1.052869	-2.742704	-1.035965
O	-6.017824	-0.378638	2.938321
O	-2.388569	2.432982	2.250852
N	-0.604178	-0.646677	-0.279048
N	-2.489553	-1.797141	0.427146
N	-4.247120	-1.096983	1.690926
N	-2.409170	0.337489	1.344706
C	1.944124	-1.364811	-0.992096
C	3.144531	-0.905417	-1.764607
C	3.932482	0.181437	-1.361301
C	3.422812	-1.525384	-2.977142
C	4.986134	0.604373	-2.166603
C	4.484489	-1.110314	-3.766053
C	5.269510	-0.044241	-3.358260
C	3.691310	0.877713	-0.066138
C	-1.355792	-1.788475	-0.353095
C	-3.064833	-0.799710	1.185869
C	-4.828745	-0.149854	2.413270
C	-3.003452	1.279296	2.070363
C	-4.248355	1.092266	2.646201
C	3.685562	2.959724	1.013769
C	-6.644855	-1.636177	2.703931
C	-1.113608	2.638344	1.647370
H	1.630155	-2.363798	-1.292559
H	2.081960	-1.350907	0.086282
H	2.803325	-2.350082	-3.305735
H	-0.945462	0.103356	0.339964
H	5.603651	1.437819	-1.860206
H	4.691063	-1.615648	-4.700028
H	6.098997	0.289607	-3.967109
H	-3.027395	-2.652120	0.370564
H	-4.735556	1.857879	3.232184
H	2.666869	2.871186	1.392064
H	4.387805	2.672771	1.796398
H	3.871452	3.990184	0.724613
H	-7.605866	-1.582610	3.208956
H	-6.808364	-1.814981	1.641109
H	-6.066000	-2.460122	3.121607
H	-0.808349	3.639502	1.940284
H	-0.374172	1.923916	2.011932
H	-1.169944	2.592925	0.559267

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	1.795121
S1	N9	1.666288
S1	O2	1.453616
S1	O3	1.448403
O4	C26	1.427322
O4	C20	1.320437
O5	C20	1.206722
O6	C21	1.211869
O7	C27	1.424609
O7	C23	1.319822
O8	C28	1.425444
O8	C24	1.319715
N9	C21	1.368981
N9	H32	1.030631
N10	C22	1.378940
N10	C21	1.376323
N10	H36	1.011664
N11	C23	1.325565
N11	C22	1.319567
N12	C24	1.329191
N12	C22	1.322250
C13	C14	1.499598
C13	H29	1.089417
C13	H30	1.087240
C14	C15	1.401704
C14	C16	1.389979
C15	C20	1.490104
C15	C17	1.391966
C16	C18	1.386298
C16	H31	1.082527
C17	C19	1.386019
C17	H33	1.081591
C18	C19	1.385303
C18	H34	1.081825
C19	H35	1.081758
C23	C25	1.390673
C24	C25	1.384324
C25	H37	1.080233
C26	H38	1.090267
C26	H39	1.089952
C26	H40	1.086285
C27	H43	1.090143
C27	H42	1.090090
C27	H41	1.086951
C28	H45	1.090907
C28	H46	1.090507
C28	H44	1.086876

Solvation input


CPCM Dielectric	-0.04201070Eh
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	-1764.53471292	Eh
Nuclear Repulsion	2919.69015078	Eh
Electronic Energy	-4684.22486370	Eh
One Electron Energy	-8223.51864239	Eh
Two Electron Energy	3539.29377869	Eh
Potential Energy	-3522.67549551	Eh
Kinetic Energy	1758.14078259	Eh
Virial Ratio	2.00363676
Dispersion correction	-0.024277409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44640	-2.75868	-0.31227
y	5.13476	-4.63344	0.50132
z	5.55385	-3.90336	1.65050
μ [Debye]			4.45575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53471292	Eh
Final Single Point Energy	-1764.55899032
CPCM Dielectric	-0.0420107	Eh
Nuclear Repulsion	2919.69015078	Eh
Dispersion correction	-0.024277409	Eh

Report data

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