bensulfuron_CONF523_octanol

Title:	bensulfuron_CONF523_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427427
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_CONF523_octanol
S	0.590082	-0.295350	-1.424430
O	0.948841	1.074461	-1.095023
O	0.174816	-0.611778	-2.775714
O	3.786751	2.204332	-0.146979
O	3.267013	0.373291	1.011634
O	-1.053952	-2.772780	-1.033659
O	-5.981072	-0.336075	2.949524
O	-2.355430	2.459480	2.168764
N	-0.623970	-0.649523	-0.342997
N	-2.495089	-1.793250	0.403291
N	-4.231100	-1.073151	1.686032
N	-2.399522	0.354602	1.287832
C	1.938872	-1.387482	-0.963269
C	3.169110	-0.933244	-1.689598
C	3.926503	0.172090	-1.277856
C	3.508766	-1.580111	-2.871863
C	5.012616	0.585327	-2.043988
C	4.601143	-1.173113	-3.621982
C	5.356456	-0.089391	-3.204989
C	3.611125	0.901877	-0.017271
C	-1.363450	-1.800349	-0.380174
C	-3.057376	-0.785027	1.157321
C	-4.800370	-0.114621	2.403142
C	-2.978618	1.306719	2.012104
C	-4.214816	1.129970	2.609682
C	3.519523	3.015577	0.996279
C	-6.606433	-1.600135	2.745787
C	-1.081522	2.644294	1.554991
H	1.644308	-2.392885	-1.261750
H	2.029582	-1.356546	0.119819
H	2.912283	-2.418941	-3.207088
H	-0.969673	0.113347	0.259132
H	5.607309	1.432891	-1.731274
H	4.854649	-1.698939	-4.532808
H	6.210277	0.237967	-3.782807
H	-3.030289	-2.651100	0.370885
H	-4.690214	1.903338	3.195197
H	2.474426	2.939736	1.299052
H	4.159943	2.751124	1.837740
H	3.729877	4.037159	0.692573
H	-6.016036	-2.414803	3.165229
H	-7.558500	-1.543430	3.266943
H	-6.787727	-1.795550	1.688859
H	-0.761872	3.643802	1.838168
H	-0.350511	1.921932	1.920487
H	-1.146374	2.591511	0.467714

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	1.795733
S1	N9	1.663989
S1	O2	1.453822
S1	O3	1.448634
O4	C26	1.427084
O4	C20	1.320628
O5	C20	1.206840
O6	C21	1.211798
O7	C27	1.424933
O7	C23	1.319709
O8	C28	1.426084
O8	C24	1.319759
N9	C21	1.368435
N9	H32	1.031523
N10	C22	1.378855
N10	C21	1.376399
N10	H36	1.011630
N11	C23	1.325555
N11	C22	1.319158
N12	C24	1.329078
N12	C22	1.322331
C13	C14	1.499124
C13	H29	1.089355
C13	H30	1.087320
C14	C15	1.401763
C14	C16	1.389803
C15	C20	1.490345
C15	C17	1.391892
C16	C18	1.386223
C16	H31	1.082499
C17	C19	1.386143
C17	H33	1.081580
C18	C19	1.385220
C18	H34	1.081833
C19	H35	1.081687
C23	C25	1.390877
C24	C25	1.384386
C25	H37	1.080245
C26	H38	1.090711
C26	H39	1.090014
C26	H40	1.086331
C27	H41	1.090039
C27	H43	1.090024
C27	H42	1.086854
C28	H45	1.090766
C28	H46	1.090488
C28	H44	1.086914

Solvation input


CPCM Dielectric	-0.04216151Eh
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	-1764.53468705	Eh
Nuclear Repulsion	2925.81995945	Eh
Electronic Energy	-4690.35464651	Eh
One Electron Energy	-8235.73715957	Eh
Two Electron Energy	3545.38251306	Eh
Potential Energy	-3522.68008651	Eh
Kinetic Energy	1758.14539946	Eh
Virial Ratio	2.00363411
Dispersion correction	-0.024465071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.41542	-2.71945	-0.30404
y	5.27429	-4.73228	0.54201
z	5.80473	-4.07748	1.72725
μ [Debye]			4.66586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53468705	Eh
Final Single Point Energy	-1764.55915212
CPCM Dielectric	-0.04216151	Eh
Nuclear Repulsion	2925.81995945	Eh
Dispersion correction	-0.024465071	Eh

Report data

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