primisulfuron_CONF191_octanol

Title:	primisulfuron_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425653
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF191_octanol
S	-2.230732	-0.208300	-1.570225
F	-0.151729	3.077741	0.184402
F	0.905308	4.537024	-1.006459
F	7.093631	-1.439140	0.903004
F	5.365555	-2.054680	2.046812
O	-2.051793	-0.715322	-2.912995
O	-2.556334	1.189316	-1.360108
O	-2.647316	0.587936	1.485992
O	-4.727514	1.378575	1.266606
O	-0.636991	-2.649032	-1.053918
O	2.056238	2.961986	-0.090393
O	5.351950	-0.168694	0.866710
N	-0.805554	-0.414814	-0.723619
N	1.161628	-1.567082	-0.234254
N	1.564174	0.725122	-0.134941
N	3.240824	-0.860764	0.333920
C	-3.450291	-1.211820	-0.766492
C	-4.175346	-0.728517	0.323775
C	-3.774871	-2.422167	-1.361503
C	-5.242131	-1.480454	0.797268
C	-4.821215	-3.174982	-0.852675
C	-5.556884	-2.701735	0.220688
C	-3.888027	0.545458	1.048069
C	-0.133261	-1.605298	-0.707272
C	2.009440	-0.515203	-0.006319
C	2.447073	1.689940	0.059096
C	4.089740	0.124197	0.533221
C	3.762980	1.464813	0.406654
C	-2.260545	1.739381	2.239721
C	0.852323	3.238766	-0.696727
C	5.756803	-1.486455	0.893542
H	-3.229566	-2.780928	-2.221692
H	-0.333089	0.432061	-0.405119
H	-5.824541	-1.115829	1.632753
H	-5.067769	-4.122860	-1.310543
H	-6.385135	-3.278176	0.609421
H	1.589378	-2.480511	-0.146625
H	4.476729	2.261665	0.553415
H	-1.207914	1.605540	2.469256
H	-2.823582	1.799727	3.170873
H	-2.404412	2.657884	1.673288
H	0.658607	2.645972	-1.591293
H	5.405618	-2.078383	0.049504

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	C17	1.772107
S1	N13	1.670486
S1	O7	1.450344
S1	O6	1.446417
F2	C30	1.345525
F3	C30	1.335745
F4	C31	1.337699
F5	C31	1.343870
O8	C29	1.429519
O8	C23	1.316414
O9	C23	1.202739
O10	C24	1.209664
O11	C30	1.376103
O11	C26	1.339104
O12	C31	1.378811
O12	C27	1.337974
N13	C24	1.367296
N13	H33	1.020717
N14	C24	1.379110
N14	C25	1.370105
N14	H37	1.012424
N15	C25	1.324089
N15	C26	1.322133
N16	C25	1.323436
N16	C27	1.315495
C17	C18	1.395696
C17	C19	1.387202
C18	C23	1.493374
C18	C20	1.388393
C19	C21	1.385811
C19	H32	1.079811
C20	C22	1.386738
C20	H34	1.081752
C21	C22	1.384659
C21	H35	1.081159
C22	H36	1.081387
C26	C28	1.379525
C27	C28	1.385656
C28	H38	1.079791
C29	H40	1.089815
C29	H41	1.088665
C29	H39	1.085648
C30	H42	1.090495
C31	H43	1.089087

Solvation input


CPCM Dielectric	-0.04608342Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26656307	Eh
Nuclear Repulsion	3542.08728132	Eh
Electronic Energy	-5664.35384439	Eh
One Electron Energy	-9965.79327344	Eh
Two Electron Energy	4301.43942905	Eh
Potential Energy	-4237.34787235	Eh
Kinetic Energy	2115.08130928	Eh
Virial Ratio	2.00339715
Dispersion correction	-0.024489799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11491	27.75478	1.63988
y	-7.97151	6.68171	-1.28980
z	2.56289	-1.49630	1.06659
μ [Debye]			5.95584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26656307	Eh
Final Single Point Energy	-2122.29105287
CPCM Dielectric	-0.04608342	Eh
Nuclear Repulsion	3542.08728132	Eh
Dispersion correction	-0.024489799	Eh

Report data

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