primisulfuron_CONF200_water

Title:	primisulfuron_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425619
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_CONF200_water
S	-2.185943	-0.222374	-1.483770
F	-0.141299	3.045497	0.378115
F	0.834801	4.524132	-0.856251
F	5.960238	-2.025396	-0.265196
F	7.028859	-1.389362	1.501957
O	-1.977760	-0.727740	-2.824826
O	-2.514850	1.177718	-1.291798
O	-2.679437	0.582687	1.560139
O	-4.753165	1.373820	1.283742
O	-0.613999	-2.666125	-0.931931
O	2.053529	2.957519	-0.011159
O	5.416662	-0.143224	0.794768
N	-0.781392	-0.430371	-0.606666
N	1.187364	-1.580550	-0.121506
N	1.577074	0.713650	-0.034742
N	3.287505	-0.861154	0.351192
C	-3.426996	-1.222497	-0.709060
C	-4.177800	-0.737399	0.363028
C	-3.738521	-2.432401	-1.311252
C	-5.256165	-1.488123	0.811709
C	-4.797727	-3.183784	-0.827380
C	-5.558675	-2.709107	0.227511
C	-3.907035	0.537614	1.089413
C	-0.106474	-1.619946	-0.590468
C	2.039103	-0.522055	0.072766
C	2.460186	1.685737	0.118388
C	4.133734	0.132837	0.519187
C	3.790071	1.470042	0.410793
C	-2.311618	1.739338	2.319444
C	0.812799	3.224140	-0.555176
C	5.814613	-1.458858	0.945590
H	-3.174857	-2.792530	-2.158432
H	-0.300240	0.416066	-0.296567
H	-5.857736	-1.123465	1.633145
H	-5.033928	-4.131134	-1.290725
H	-6.395761	-3.284707	0.597131
H	1.621124	-2.492246	-0.049769
H	4.501875	2.272120	0.533194
H	-1.265284	1.607191	2.574167
H	-2.898460	1.801678	3.234770
H	-2.442882	2.653158	1.743325
H	0.580814	2.634022	-1.441302
H	5.148857	-2.060225	1.561137

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	1.772183
S1	N13	1.668933
S1	O7	1.450962
S1	O6	1.448160
F2	C30	1.346569
F3	C30	1.334582
F4	C31	1.344684
F5	C31	1.337448
O8	C29	1.431669
O8	C23	1.315527
O9	C23	1.205380
O10	C24	1.211887
O11	C30	1.380743
O11	C26	1.341485
O12	C31	1.382753
O12	C27	1.340917
N13	C24	1.367796
N13	H33	1.021824
N14	C24	1.376769
N14	C25	1.372448
N14	H37	1.012168
N15	C25	1.323630
N15	C26	1.322229
N16	C25	1.323260
N16	C27	1.316185
C17	C18	1.395851
C17	C19	1.386921
C18	C23	1.492182
C18	C20	1.388442
C19	C21	1.385866
C19	H32	1.079409
C20	C22	1.386940
C20	H34	1.081490
C21	C22	1.384614
C21	H35	1.080718
C22	H36	1.081040
C26	C28	1.378629
C27	C28	1.384908
C28	H38	1.079341
C29	H40	1.089078
C29	H41	1.088214
C29	H39	1.084971
C30	H42	1.089622
C31	H43	1.088013

Solvation input


CPCM Dielectric	-0.05551056Eh
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	-2122.26182127	Eh
Nuclear Repulsion	3541.16504147	Eh
Electronic Energy	-5663.42686273	Eh
One Electron Energy	-9964.01217450	Eh
Two Electron Energy	4300.58531177	Eh
Potential Energy	-4237.30535431	Eh
Kinetic Energy	2115.04353304	Eh
Virial Ratio	2.00341283
Dispersion correction	-0.024519372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.15229	28.60996	1.45767
y	-8.01991	6.67420	-1.34571
z	5.87821	-3.62463	2.25358
μ [Debye]			7.63147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26182127	Eh
Final Single Point Energy	-2122.28634064
CPCM Dielectric	-0.05551056	Eh
Nuclear Repulsion	3541.16504147	Eh
Dispersion correction	-0.024519372	Eh

Report data

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