bensulfuron_CONF590_octanol

Title:	bensulfuron_CONF590_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427413
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_CONF590_octanol
S	0.480987	-0.646361	-1.227682
O	0.358986	0.737874	-1.654071
O	0.042949	-1.705424	-2.113139
O	3.118123	1.761797	-0.780214
O	2.890643	2.584188	-2.837928
O	-0.105763	-2.913077	0.634396
O	-2.946336	2.633618	1.431176
O	-5.158332	-0.269071	4.300134
N	-0.376470	-0.697191	0.201156
N	-1.642407	-1.769303	1.824897
N	-2.267518	0.460929	1.616267
N	-3.391306	-1.019201	3.067319
C	2.175496	-0.970944	-0.738666
C	3.042776	-0.905715	-1.961692
C	3.434135	0.288350	-2.585711
C	3.391927	-2.115386	-2.554800
C	4.167965	0.234365	-3.768889
C	4.142389	-2.159227	-3.718355
C	4.533569	-0.978126	-4.328093
C	3.099841	1.656678	-2.096479
C	-0.668858	-1.863665	0.858254
C	-2.464259	-0.720065	2.177366
C	-3.095230	1.438956	1.971628
C	-4.205872	-0.034031	3.417214
C	-4.112076	1.250106	2.892125
C	2.751304	3.020513	-0.216775
C	-1.917680	2.832764	0.465184
C	-5.280479	-1.578612	4.848678
H	2.186858	-1.971130	-0.306388
H	2.431894	-0.257524	0.039921
H	3.073896	-3.040871	-2.091905
H	-0.909463	0.142283	0.469904
H	4.465931	1.154149	-4.254061
H	4.411450	-3.114403	-4.149271
H	5.116697	-0.997299	-5.239043
H	-1.830796	-2.637511	2.308806
H	-4.785732	2.043928	3.180281
H	2.778306	2.883341	0.860677
H	3.456604	3.802647	-0.497060
H	1.746184	3.316027	-0.518094
H	-2.055170	2.196659	-0.410019
H	-1.999550	3.872230	0.158747
H	-0.927528	2.669152	0.892729
H	-5.499926	-2.319794	4.079848
H	-4.381402	-1.876430	5.388337
H	-6.114177	-1.528105	5.544309

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	1.793280
S1	N9	1.667152
S1	O2	1.453547
S1	O3	1.448284
O4	C26	1.427020
O4	C20	1.320582
O5	C20	1.205730
O6	C21	1.211798
O7	C27	1.425108
O7	C23	1.319650
O8	C28	1.425033
O8	C24	1.319838
N9	C21	1.370376
N9	H32	1.030060
N10	C22	1.378614
N10	C21	1.375173
N10	H36	1.011654
N11	C23	1.329634
N11	C22	1.322228
N12	C24	1.325332
N12	C22	1.319437
C13	C14	1.500740
C13	H29	1.089663
C13	H30	1.086695
C14	C15	1.402980
C14	C16	1.391757
C15	C20	1.491114
C15	C17	1.393317
C16	C18	1.385271
C16	H31	1.082561
C17	C19	1.384381
C17	H33	1.081748
C18	C19	1.385569
C18	H34	1.081870
C19	H35	1.081774
C23	C25	1.384541
C24	C25	1.390512
C25	H37	1.080278
C26	H40	1.090132
C26	H39	1.089835
C26	H38	1.086484
C27	H43	1.090855
C27	H41	1.090648
C27	H42	1.086782
C28	H44	1.090233
C28	H45	1.090077
C28	H46	1.086971

Solvation input


CPCM Dielectric	-0.04571810Eh
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	-1764.53399300	Eh
Nuclear Repulsion	2921.44736652	Eh
Electronic Energy	-4685.98135953	Eh
One Electron Energy	-8226.38277939	Eh
Two Electron Energy	3540.40141986	Eh
Potential Energy	-3522.66950429	Eh
Kinetic Energy	1758.13551129	Eh
Virial Ratio	2.00363936
Dispersion correction	-0.024634610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49361	-1.62195	-0.12834
y	4.96964	-4.73882	0.23082
z	6.01847	-2.88009	3.13838
μ [Debye]			8.00533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.533993	Eh
Final Single Point Energy	-1764.55862761
CPCM Dielectric	-0.0457181	Eh
Nuclear Repulsion	2921.44736652	Eh
Dispersion correction	-0.024634610	Eh

Report data

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