prosulfuron_CONF430_water

Title:	prosulfuron_CONF430_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427027
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_CONF430_water
S	1.330198	1.881729	1.585874
F	1.829586	-3.676801	-0.409850
F	0.234837	-3.055596	-1.716488
F	0.113234	-2.663296	0.395362
O	1.447025	0.994583	2.729871
O	1.135621	3.297012	1.829352
O	0.175294	2.747189	-0.977561
O	-5.298548	-1.241386	-1.428544
N	0.023841	1.273438	0.742189
N	-1.569557	1.315926	-0.952598
N	-2.110189	-0.262676	0.668970
N	-3.443171	0.061752	-1.240995
N	-4.034075	-1.563968	0.365621
C	3.125020	0.410284	0.055699
C	2.438020	-0.897934	0.351816
C	2.701899	1.673816	0.482673
C	1.637259	-1.364164	-0.866691
C	4.252679	0.371096	-0.761156
C	3.363824	2.837967	0.105217
C	0.957283	-2.686835	-0.649583
C	4.924016	1.521085	-1.141226
C	4.478029	2.761056	-0.710206
C	-0.412173	1.845980	-0.420014
C	-2.394571	0.333045	-0.476625
C	-2.965704	-1.215228	1.053050
C	-4.223924	-0.888302	-0.767396
C	-2.682894	-1.897937	2.340181
C	-5.608377	-0.581009	-2.657330
H	3.208524	-1.633647	0.588293
H	1.800896	-0.840318	1.229667
H	0.875389	-0.630106	-1.132582
H	2.287641	-1.461887	-1.737935
H	4.613549	-0.591072	-1.103796
H	3.016354	3.803708	0.441401
H	5.796554	1.446967	-1.775961
H	4.991257	3.665773	-1.004402
H	-0.559850	0.534675	1.166298
H	-1.853748	1.735399	-1.829220
H	-2.654583	-1.168396	3.150338
H	-3.435651	-2.647493	2.564645
H	-1.703875	-2.375651	2.310895
H	-4.821083	-0.724103	-3.395784
H	-5.777103	0.483913	-2.504580
H	-6.524364	-1.043088	-3.012762

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	1.772525
S1	N9	1.669848
S1	O5	1.452379
S1	O6	1.449196
F2	C20	1.341051
F3	C20	1.340224
F4	C20	1.343459
O7	C23	1.211674
O8	C28	1.428988
O8	C26	1.310191
N9	C23	1.366978
N9	H37	1.032635
N10	C23	1.379906
N10	C24	1.368668
N10	H38	1.012516
N11	C25	1.336704
N11	C24	1.322174
N12	C24	1.325678
N12	C26	1.317753
N13	C26	1.332777
N13	C25	1.317420
C14	C15	1.507013
C14	C16	1.399232
C14	C18	1.392983
C15	C17	1.530800
C15	H29	1.091271
C15	H30	1.086218
C16	C19	1.391354
C17	C20	1.502984
C17	H32	1.091610
C17	H31	1.090864
C18	C21	1.384782
C18	H33	1.083234
C19	C22	1.382853
C19	H34	1.080005
C21	C22	1.386438
C21	H35	1.081529
C22	H36	1.080957
C25	C27	1.484176
C27	H39	1.090590
C27	H41	1.089746
C27	H40	1.085754
C28	H43	1.088972
C28	H42	1.088863
C28	H44	1.085763

Solvation input


CPCM Dielectric	-0.04764347Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88383888	Eh
Nuclear Repulsion	3087.91807463	Eh
Electronic Energy	-4941.80191351	Eh
One Electron Energy	-8687.57218158	Eh
Two Electron Energy	3745.77026807	Eh
Potential Energy	-3701.27503087	Eh
Kinetic Energy	1847.39119199	Eh
Virial Ratio	2.00351449
Dispersion correction	-0.025511880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90426	2.92468	0.02042
y	7.05202	-7.95896	-0.90695
z	-3.84078	1.27778	-2.56299
μ [Debye]			6.91066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88383888	Eh
Final Single Point Energy	-1853.90935076
CPCM Dielectric	-0.04764347	Eh
Nuclear Repulsion	3087.91807463	Eh
Dispersion correction	-0.025511880	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License