bensulfuron_CONF579_octanol

Title:	bensulfuron_CONF579_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427416
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_CONF579_octanol
S	0.657032	-0.765761	-0.773207
O	-0.174775	-1.791849	-1.376571
O	1.826754	-1.161111	-0.014151
O	3.757370	1.029970	-0.982498
O	4.963392	-0.842116	-0.895012
O	1.072184	1.606255	1.024998
O	-4.381327	-1.495183	1.053757
O	-4.663661	1.435417	4.644059
N	-0.400359	0.082270	0.195557
N	-0.955005	1.434264	1.998405
N	-2.674206	-0.045367	1.493862
N	-2.808489	1.443451	3.316143
C	1.143295	0.408204	-2.039323
C	2.088052	-0.276250	-2.983738
C	3.430005	-0.555199	-2.683420
C	1.564073	-0.735892	-4.188158
C	4.200684	-1.275662	-3.592385
C	2.346585	-1.427133	-5.099207
C	3.671340	-1.699865	-4.799445
C	4.119275	-0.160090	-1.421094
C	-0.011739	1.067008	1.065638
C	-2.201083	0.912717	2.272072
C	-3.873601	-0.531135	1.797704
C	-4.005018	0.952884	3.607126
C	-4.610099	-0.060210	2.871265
C	4.295895	1.465784	0.265388
C	-3.617133	-1.997647	-0.040553
C	-4.058864	2.460014	5.428064
H	1.558063	1.280929	-1.542780
H	0.223995	0.701946	-2.546108
H	0.524305	-0.542902	-4.419561
H	-1.346889	-0.307154	0.322040
H	5.232373	-1.499130	-3.355712
H	1.916344	-1.760109	-6.034345
H	4.291499	-2.245533	-5.497870
H	-0.659847	2.178217	2.617294
H	-5.583544	-0.455331	3.122373
H	3.869266	2.446977	0.448817
H	4.016053	0.793058	1.075058
H	5.381676	1.549173	0.220535
H	-2.677171	-2.439296	0.292415
H	-4.227638	-2.774653	-0.492770
H	-3.422353	-1.225379	-0.785793
H	-4.767719	2.676993	6.222929
H	-3.117450	2.130208	5.867767
H	-3.885161	3.364923	4.845480

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	1.793794
S1	N9	1.666054
S1	O2	1.452173
S1	O3	1.449385
O4	C26	1.427292
O4	C20	1.318933
O5	C20	1.206008
O6	C21	1.211333
O7	C27	1.426176
O7	C23	1.319330
O8	C28	1.424866
O8	C24	1.319803
N9	C21	1.370319
N9	H32	1.031294
N10	C22	1.378265
N10	C21	1.376474
N10	H36	1.011735
N11	C23	1.329225
N11	C22	1.321885
N12	C24	1.325522
N12	C22	1.319358
C13	C14	1.500987
C13	H30	1.090059
C13	H29	1.086387
C14	C15	1.403154
C14	C16	1.391565
C15	C20	1.491533
C15	C17	1.392563
C16	C18	1.385695
C16	H31	1.082548
C17	C19	1.384611
C17	H33	1.081820
C18	C19	1.385358
C18	H34	1.081880
C19	H35	1.081734
C23	C25	1.384461
C24	C25	1.390674
C25	H37	1.080172
C26	H40	1.089902
C26	H39	1.089237
C26	H38	1.085541
C27	H43	1.090743
C27	H41	1.090619
C27	H42	1.086717
C28	H46	1.090155
C28	H45	1.090124
C28	H44	1.086906

Solvation input


CPCM Dielectric	-0.04382548Eh
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	-1764.53461940	Eh
Nuclear Repulsion	2920.92705038	Eh
Electronic Energy	-4685.46166978	Eh
One Electron Energy	-8225.88838004	Eh
Two Electron Energy	3540.42671026	Eh
Potential Energy	-3522.67842845	Eh
Kinetic Energy	1758.14380906	Eh
Virial Ratio	2.00363498
Dispersion correction	-0.024969630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14311	0.23274	-2.91036
y	4.34743	-2.26837	2.07906
z	-0.14479	-0.00510	-0.14989
μ [Debye]			9.09920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.5346194	Eh
Final Single Point Energy	-1764.55958902
CPCM Dielectric	-0.04382548	Eh
Nuclear Repulsion	2920.92705038	Eh
Dispersion correction	-0.024969630	Eh

Report data

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