bensulfuron_CONF524_octanol

Title:	bensulfuron_CONF524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427426
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_CONF524_octanol
S	0.523774	-0.984512	-1.157579
O	0.264246	0.304950	-1.777734
O	0.195215	-2.197679	-1.878191
O	2.366514	2.587497	-2.577749
O	2.785859	1.852957	-0.516336
O	0.156272	-2.983814	1.052440
O	-2.976834	2.445429	1.101480
O	-4.921172	-0.064245	4.490392
N	-0.327902	-0.904741	0.269060
N	-1.422894	-1.769423	2.117880
N	-2.186879	0.361455	1.591719
N	-3.163158	-0.917729	3.312800
C	2.245802	-1.058888	-0.653584
C	3.094405	-0.814766	-1.864931
C	3.310883	0.465920	-2.392248
C	3.606924	-1.916564	-2.539537
C	4.051449	0.611840	-3.561777
C	4.356833	-1.763012	-3.695342
C	4.582918	-0.494983	-4.205117
C	2.791206	1.685519	-1.711315
C	-0.483684	-1.957676	1.128699
C	-2.291208	-0.722330	2.342041
C	-3.048963	1.345186	1.826797
C	-4.018895	0.069469	3.536549
C	-4.018775	1.255791	2.810302
C	1.856796	3.810752	-2.048706
C	-1.964483	2.547818	0.102230
C	-4.944535	-1.266988	5.254230
H	2.410241	-2.054308	-0.242503
H	2.386570	-0.326835	0.137727
H	3.421700	-2.909503	-2.150133
H	-0.907119	-0.068130	0.437464
H	4.230827	1.596089	-3.972747
H	4.757644	-2.633731	-4.196834
H	5.166678	-0.363529	-5.106274
H	-1.529098	-2.554681	2.746736
H	-4.722294	2.052286	3.003632
H	1.565202	4.408489	-2.907438
H	0.982452	3.636875	-1.420450
H	2.612132	4.348011	-1.475507
H	-2.089334	1.796308	-0.678001
H	-2.087231	3.533388	-0.339274
H	-0.965519	2.474604	0.534123
H	-5.130918	-2.140019	4.628730
H	-4.016153	-1.412229	5.806759
H	-5.764502	-1.150369	5.958056

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	1.795807
S1	N9	1.663434
S1	O2	1.454187
S1	O3	1.448795
O4	C26	1.426903
O4	C20	1.320847
O5	C20	1.206664
O6	C21	1.211742
O7	C27	1.426127
O7	C23	1.319781
O8	C28	1.424986
O8	C24	1.319773
N9	C21	1.368181
N9	H32	1.031392
N10	C22	1.378630
N10	C21	1.376965
N10	H36	1.011617
N11	C23	1.328976
N11	C22	1.322293
N12	C24	1.325485
N12	C22	1.319413
C13	C14	1.499028
C13	H29	1.089444
C13	H30	1.087148
C14	C15	1.401814
C14	C16	1.389866
C15	C20	1.490354
C15	C17	1.391951
C16	C18	1.386300
C16	H31	1.082530
C17	C19	1.386147
C17	H33	1.081582
C18	C19	1.385237
C18	H34	1.081802
C19	H35	1.081730
C23	C25	1.384127
C24	C25	1.390969
C25	H37	1.080148
C26	H39	1.090604
C26	H40	1.089833
C26	H38	1.086157
C27	H43	1.090789
C27	H41	1.090466
C27	H42	1.086895
C28	H45	1.090081
C28	H44	1.090033
C28	H46	1.086884

Solvation input


CPCM Dielectric	-0.04236935Eh
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	-1764.53464326	Eh
Nuclear Repulsion	2927.50139543	Eh
Electronic Energy	-4692.03603869	Eh
One Electron Energy	-8239.06521495	Eh
Two Electron Energy	3547.02917626	Eh
Potential Energy	-3522.67733013	Eh
Kinetic Energy	1758.14268687	Eh
Virial Ratio	2.00363563
Dispersion correction	-0.024535573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49710	-0.80836	-0.31126
y	8.41746	-6.95794	1.45952
z	0.95547	0.21267	1.16814
μ [Debye]			4.81711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53464326	Eh
Final Single Point Energy	-1764.55917883
CPCM Dielectric	-0.04236935	Eh
Nuclear Repulsion	2927.50139543	Eh
Dispersion correction	-0.024535573	Eh

Report data

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