prosulfuron_CONF434_water

Title:	prosulfuron_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427023
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_CONF434_water
S	0.294983	-0.963570	0.604711
F	5.491909	-3.244137	-0.067195
F	4.981807	-1.222516	0.454932
F	5.627021	-1.683765	-1.544103
O	0.453167	-2.225625	-0.086867
O	0.123209	-0.975853	2.046983
O	-0.500861	-0.139168	-2.118179
O	-4.552774	0.910475	2.573211
N	-1.094016	-0.207272	0.068404
N	-2.506999	0.712999	-1.534226
N	-4.578982	1.633780	-1.315562
N	-3.470700	0.788247	0.576911
N	-5.612884	1.728907	0.796673
C	2.557480	-0.017001	-0.786390
C	2.743960	-1.259714	-1.617766
C	1.574901	0.193619	0.187651
C	3.459540	-2.417821	-0.917544
C	3.458114	1.030321	-0.991485
C	1.510104	1.377829	0.923198
C	4.881769	-2.137664	-0.522486
C	3.399489	2.211385	-0.275116
C	2.422039	2.388313	0.693680
C	-1.307013	0.096726	-1.243772
C	-3.551336	1.054944	-0.719687
C	-5.588017	1.956209	-0.509341
C	-4.530172	1.142543	1.283145
C	-6.753045	2.642995	-1.121797
C	-3.432436	0.264984	3.181631
H	1.790734	-1.634782	-1.977994
H	3.303938	-0.981637	-2.510771
H	2.921579	-2.733448	-0.023964
H	3.470009	-3.272075	-1.596832
H	4.225786	0.911056	-1.745812
H	0.745099	1.525649	1.673918
H	4.118668	2.994562	-0.473950
H	2.364820	3.304721	1.264051
H	-1.826621	0.026788	0.749862
H	-2.632555	0.934745	-2.513752
H	-6.995319	2.211788	-2.091148
H	-7.625404	2.602761	-0.475539
H	-6.502175	3.692793	-1.289231
H	-3.687148	0.165340	4.232270
H	-2.528666	0.867219	3.091227
H	-3.267256	-0.726328	2.760712

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	1.775166
S1	N9	1.670009
S1	O6	1.452517
S1	O5	1.447786
F2	C20	1.343072
F3	C20	1.342702
F4	C20	1.343550
O7	C23	1.212483
O8	C28	1.428982
O8	C26	1.310968
N9	C23	1.363667
N9	H37	1.027560
N10	C23	1.379899
N10	C24	1.367860
N10	H38	1.012130
N11	C25	1.331204
N11	C24	1.321429
N12	C24	1.326196
N12	C26	1.321655
N13	C25	1.325880
N13	C26	1.323912
C14	C15	1.506750
C14	C16	1.399492
C14	C18	1.396456
C15	C17	1.530875
C15	H30	1.090119
C15	H29	1.085855
C16	C19	1.395558
C17	C20	1.502429
C17	H32	1.091463
C17	H31	1.089728
C18	C21	1.382582
C18	H33	1.082845
C19	C22	1.380356
C19	H34	1.081972
C21	C22	1.387544
C21	H35	1.081721
C22	H36	1.080926
C25	C27	1.484610
C27	H41	1.092266
C27	H39	1.088245
C27	H40	1.086406
C28	H43	1.089798
C28	H44	1.089567
C28	H42	1.085656

Solvation input


CPCM Dielectric	-0.04460067Eh
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	-1853.88150731	Eh
Nuclear Repulsion	2985.11446140	Eh
Electronic Energy	-4838.99596871	Eh
One Electron Energy	-8482.32153092	Eh
Two Electron Energy	3643.32556221	Eh
Potential Energy	-3701.27396150	Eh
Kinetic Energy	1847.39245419	Eh
Virial Ratio	2.00351255
Dispersion correction	-0.024347851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.45760	25.06643	-1.39118
y	15.25761	-12.91383	2.34378
z	0.61821	-1.06397	-0.44576
μ [Debye]			7.01985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88150731	Eh
Final Single Point Energy	-1853.90585517
CPCM Dielectric	-0.04460067	Eh
Nuclear Repulsion	2985.1144614	Eh
Dispersion correction	-0.024347851	Eh

Report data

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