prosulfuron_CONF462_octanol

Title:	prosulfuron_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427078
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF462_octanol
S	1.134844	1.414261	1.599455
F	2.273453	-2.534543	-1.872781
F	1.172203	-0.687197	-1.801084
F	0.121064	-2.560872	-1.791195
O	1.044203	0.411202	2.645161
O	1.092524	2.815415	1.962364
O	0.210615	2.591414	-0.999492
O	-3.450276	-1.641742	1.884755
N	-0.178624	1.055976	0.630401
N	-1.713443	1.413326	-1.076587
N	-3.803065	0.560630	-1.379599
N	-2.512412	-0.144736	0.452072
N	-4.682484	-0.992028	0.151909
C	3.077138	-0.130452	0.309573
C	2.548734	-1.453081	0.810805
C	2.552662	1.144028	0.572427
C	1.250950	-1.972675	0.187356
C	4.220261	-0.175216	-0.486151
C	3.143680	2.297462	0.065859
C	1.209444	-1.938944	-1.314729
C	4.815219	0.965546	-0.998911
C	4.275270	2.209840	-0.724112
C	-0.499962	1.750383	-0.502415
C	-2.704532	0.576767	-0.646368
C	-4.767770	-0.241684	-0.936530
C	-3.535613	-0.904136	0.806417
C	-6.036337	-0.267863	-1.710396
C	-2.251470	-1.611494	2.657809
H	3.328963	-2.194515	0.641230
H	2.399612	-1.427452	1.888079
H	1.116658	-3.007954	0.506440
H	0.383440	-1.427349	0.553351
H	4.664003	-1.138830	-0.700068
H	2.731673	3.271273	0.283265
H	5.703754	0.877419	-1.609857
H	4.728067	3.110901	-1.114121
H	-0.889995	0.420785	1.015694
H	-1.927799	1.931270	-1.919750
H	-6.576087	0.668869	-1.556580
H	-5.836030	-0.348454	-2.778092
H	-6.676123	-1.087886	-1.395661
H	-2.035316	-0.609621	3.029024
H	-1.402586	-1.993731	2.090333
H	-2.430996	-2.269731	3.502991

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	C16	1.771446
S1	N9	1.671117
S1	O5	1.451842
S1	O6	1.448008
F2	C20	1.340998
F3	C20	1.343428
F4	C20	1.341039
O7	C23	1.208031
O8	C28	1.426767
O8	C26	1.309259
N9	C23	1.367015
N9	H37	1.028575
N10	C23	1.384130
N10	C24	1.366447
N10	H38	1.012491
N11	C25	1.330667
N11	C24	1.320857
N12	C24	1.328174
N12	C26	1.322569
N13	C25	1.324760
N13	C26	1.323412
C14	C15	1.509898
C14	C16	1.403021
C14	C18	1.393525
C15	C17	1.530657
C15	H29	1.089604
C15	H30	1.087848
C16	C19	1.391518
C17	C20	1.503037
C17	H31	1.091628
C17	H32	1.088075
C18	C21	1.385004
C18	H33	1.082229
C19	C22	1.382833
C19	H34	1.079501
C21	C22	1.383953
C21	H35	1.081904
C22	H36	1.081223
C25	C27	1.486209
C27	H39	1.091996
C27	H40	1.089308
C27	H41	1.086656
C28	H43	1.090293
C28	H42	1.090079
C28	H44	1.086204

Solvation input


CPCM Dielectric	-0.03823885Eh
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	-1853.88379873	Eh
Nuclear Repulsion	3155.43087915	Eh
Electronic Energy	-5009.31467788	Eh
One Electron Energy	-8822.68391446	Eh
Two Electron Energy	3813.36923658	Eh
Potential Energy	-3701.29557808	Eh
Kinetic Energy	1847.41177935	Eh
Virial Ratio	2.00350329
Dispersion correction	-0.027289046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70766	5.80173	0.09407
y	-0.29049	-1.38017	-1.67067
z	7.44362	-7.88941	-0.44579
μ [Debye]			4.40157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88379873	Eh
Final Single Point Energy	-1853.91108777
CPCM Dielectric	-0.03823885	Eh
Nuclear Repulsion	3155.43087915	Eh
Dispersion correction	-0.027289046	Eh

Report data

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