bensulfuron_CONF462_octanol

Title:	bensulfuron_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427459
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_CONF462_octanol
S	2.187333	-1.632459	-0.843497
O	2.642886	-0.392685	-1.448508
O	2.775715	-2.890920	-1.243387
O	2.671378	2.520736	-0.052958
O	3.924759	1.007105	1.000914
O	0.034773	-3.669289	-0.284068
O	-5.050526	0.635111	0.603655
O	-1.303852	2.336222	-1.536635
N	0.547276	-1.627075	-1.157225
N	-1.619087	-2.149266	-0.506610
N	-3.343453	-0.764746	0.025159
N	-1.441522	0.102975	-1.066689
C	2.281655	-1.489067	0.953563
C	1.346341	-0.429645	1.451531
C	1.552676	0.942163	1.248139
C	0.160855	-0.844579	2.050160
C	0.561796	1.849969	1.614204
C	-0.810072	0.066357	2.437593
C	-0.613624	1.417824	2.208488
C	2.844472	1.463589	0.719002
C	-0.311276	-2.561774	-0.630754
C	-2.150300	-0.874278	-0.527874
C	-3.862285	0.454314	0.057147
C	-1.971134	1.321893	-1.021647
C	-3.210075	1.569294	-0.454962
C	3.838960	3.129050	-0.604750
C	-5.729621	-0.485446	1.161864
C	-0.079907	2.087938	-2.221990
H	3.333587	-1.304496	1.172187
H	2.023822	-2.468778	1.355641
H	-0.004497	-1.901140	2.222848
H	0.132711	-0.704533	-1.358264
H	0.713429	2.909204	1.458270
H	-1.716675	-0.284242	2.912563
H	-1.366308	2.138115	2.498881
H	-2.235163	-2.852437	-0.119830
H	-3.641280	2.559144	-0.419920
H	4.368893	2.440170	-1.262374
H	3.485905	3.977707	-1.183834
H	4.514912	3.480897	0.174292
H	-6.667322	-0.095994	1.549703
H	-5.940894	-1.247143	0.411257
H	-5.163609	-0.934410	1.978591
H	0.271635	3.060211	-2.557223
H	0.674193	1.649281	-1.571055
H	-0.231702	1.445573	-3.090286

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	1.805238
S1	N9	1.669803
S1	O2	1.452793
S1	O3	1.445624
O4	C26	1.427504
O4	C20	1.320395
O5	C20	1.206181
O6	C21	1.211004
O7	C27	1.424224
O7	C23	1.320331
O8	C28	1.424569
O8	C24	1.318841
N9	C21	1.374025
N9	H32	1.031196
N10	C22	1.381388
N10	C21	1.376933
N10	H36	1.011730
N11	C23	1.325261
N11	C22	1.319643
N12	C24	1.329766
N12	C22	1.322010
C13	C14	1.498386
C13	H29	1.090149
C13	H30	1.089944
C14	C15	1.402070
C14	C16	1.391368
C15	C20	1.490170
C15	C17	1.392824
C16	C18	1.386581
C16	H31	1.083274
C17	C19	1.386194
C17	H33	1.081336
C18	C19	1.384754
C18	H34	1.081871
C19	H35	1.081518
C23	C25	1.389537
C24	C25	1.384671
C25	H37	1.080263
C26	H38	1.089887
C26	H40	1.089777
C26	H39	1.086372
C27	H43	1.090404
C27	H42	1.090059
C27	H41	1.086911
C28	H46	1.090694
C28	H45	1.088487
C28	H44	1.086866

Solvation input


CPCM Dielectric	-0.04363379Eh
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	-1764.53017113	Eh
Nuclear Repulsion	3169.43183581	Eh
Electronic Energy	-4933.96200694	Eh
One Electron Energy	-8721.60457531	Eh
Two Electron Energy	3787.64256838	Eh
Potential Energy	-3522.67656386	Eh
Kinetic Energy	1758.14639273	Eh
Virial Ratio	2.00363097
Dispersion correction	-0.033500120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90869	3.48438	-3.42431
y	11.90702	-9.24403	2.66300
z	4.15801	-2.86710	1.29091
μ [Debye]			11.50396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53017113	Eh
Final Single Point Energy	-1764.56367125
CPCM Dielectric	-0.04363379	Eh
Nuclear Repulsion	3169.43183581	Eh
Dispersion correction	-0.033500120	Eh

Report data

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