primisulfuron_CONF96_octanol

Title:	primisulfuron_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425636
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_CONF96_octanol
S	-2.537539	-0.373484	1.513562
F	0.161315	3.010776	1.642756
F	0.340312	4.409785	0.004872
F	6.608331	-1.627284	-1.522921
F	5.862701	-2.064407	0.459396
O	-2.794036	1.045732	1.357138
O	-2.946401	-1.057273	2.718603
O	-3.478167	1.607447	-1.791198
O	-1.417541	0.866935	-1.335187
O	-0.793796	-2.763298	1.474014
O	1.816249	2.845164	0.154101
O	5.130016	-0.300746	-0.682190
N	-0.884382	-0.501725	1.338217
N	1.085155	-1.659485	0.899961
N	1.412018	0.619478	0.532078
N	3.101955	-0.969204	0.127856
C	-3.213212	-1.231959	0.117536
C	-3.261954	-0.614004	-1.133135
C	-3.764137	-2.487284	0.319340
C	-3.871872	-1.282084	-2.184465
C	-4.352295	-3.150378	-0.747393
C	-4.403916	-2.550031	-1.994251
C	-2.609050	0.700910	-1.408580
C	-0.245642	-1.707048	1.257039
C	1.883095	-0.617384	0.503858
C	2.236478	1.574437	0.136058
C	3.893625	0.003285	-0.269083
C	3.526307	1.338620	-0.294523
C	-2.975377	2.910531	-2.105700
C	0.478978	3.122659	0.339676
C	5.508021	-1.624511	-0.761073
H	-3.746522	-2.948906	1.296217
H	-0.368251	0.342344	1.079770
H	-3.919483	-0.821439	-3.162597
H	-4.774326	-4.134148	-0.595321
H	-4.864748	-3.064103	-2.826880
H	1.529263	-2.568198	0.862073
H	4.186878	2.125333	-0.627718
H	-2.219768	2.872048	-2.890738
H	-2.561543	3.392224	-1.218500
H	-3.831280	3.481954	-2.452896
H	-0.182601	2.502376	-0.264971
H	4.750415	-2.280633	-1.187257

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	1.772682
S1	N13	1.667369
S1	O6	1.450666
S1	O7	1.444597
F2	C30	1.345899
F3	C30	1.337167
F4	C31	1.338321
F5	C31	1.344935
O8	C29	1.431690
O8	C23	1.312848
O9	C23	1.205257
O10	C24	1.209634
O11	C30	1.378309
O11	C26	1.338531
O12	C31	1.378936
O12	C27	1.338565
N13	C24	1.366522
N13	H33	1.022565
N14	C24	1.378691
N14	C25	1.370978
N14	H37	1.012140
N15	C25	1.323834
N15	C26	1.322313
N16	C25	1.323168
N16	C27	1.315309
C17	C18	1.395859
C17	C19	1.385671
C18	C23	1.493704
C18	C20	1.386948
C19	C21	1.386918
C19	H32	1.080599
C20	C22	1.388143
C20	H34	1.082221
C21	C22	1.384823
C21	H35	1.081221
C22	H36	1.081622
C26	C28	1.380097
C27	C28	1.385168
C28	H38	1.079949
C29	H40	1.091059
C29	H39	1.090280
C29	H41	1.086112
C30	H42	1.089971
C31	H43	1.089080

Solvation input


CPCM Dielectric	-0.04150232Eh
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	-2122.26827417	Eh
Nuclear Repulsion	3586.89520620	Eh
Electronic Energy	-5709.16348038	Eh
One Electron Energy	-10056.24314387	Eh
Two Electron Energy	4347.07966349	Eh
Potential Energy	-4237.33755095	Eh
Kinetic Energy	2115.06927678	Eh
Virial Ratio	2.00340367
Dispersion correction	-0.025263409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.14781	27.03774	-0.11007
y	-4.31174	3.92683	-0.38491
z	-12.10983	8.37651	-3.73332
μ [Debye]			9.54374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26827417	Eh
Final Single Point Energy	-2122.29353758
CPCM Dielectric	-0.04150232	Eh
Nuclear Repulsion	3586.8952062	Eh
Dispersion correction	-0.025263409	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License