prosulfuron_CONF456_water

Title:	prosulfuron_CONF456_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427012
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_CONF456_water
S	1.047698	0.811144	1.666624
F	3.689757	-4.222334	0.063650
F	4.413426	-2.233522	-0.308176
F	3.340806	-3.289109	-1.844631
O	1.018103	-0.526810	2.230716
O	1.226162	1.933742	2.566494
O	-0.085665	3.043138	0.094847
O	-6.405990	0.829523	-0.989646
N	-0.423918	0.944300	0.895709
N	-2.112164	2.099081	-0.208521
N	-2.847935	0.005119	0.490766
N	-4.264204	1.508445	-0.633358
N	-5.070028	-0.600140	0.057607
C	2.331334	-0.035934	-0.651515
C	1.513737	-1.300014	-0.736608
C	2.234109	0.932706	0.357229
C	2.077864	-2.513980	0.009113
C	3.259399	0.209872	-1.660315
C	3.040686	2.065513	0.370278
C	3.374515	-3.055061	-0.522644
C	4.070579	1.332728	-1.658729
C	3.971862	2.259550	-0.633935
C	-0.814239	2.089674	0.260443
C	-3.099641	1.158622	-0.105041
C	-3.872016	-0.851739	0.545103
C	-5.205673	0.594564	-0.516581
C	-3.613614	-2.166012	1.183938
C	-6.671708	2.085091	-1.618267
H	0.500793	-1.148491	-0.368283
H	1.389983	-1.549930	-1.790819
H	2.216176	-2.293855	1.066479
H	1.340205	-3.315815	-0.054307
H	3.343752	-0.497535	-2.475231
H	2.946607	2.803380	1.153000
H	4.777720	1.482051	-2.463331
H	4.599426	3.139485	-0.620228
H	-1.127543	0.199986	1.022401
H	-2.374639	2.957067	-0.676776
H	-2.939171	-2.749728	0.554836
H	-3.119959	-2.034185	2.145899
H	-4.531307	-2.729420	1.323245
H	-6.050247	2.227229	-2.500945
H	-6.522499	2.914684	-0.928946
H	-7.715376	2.046932	-1.915321

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	1.771119
S1	N9	1.666642
S1	O5	1.452307
S1	O6	1.449773
F2	C20	1.343743
F3	C20	1.341737
F4	C20	1.342968
O7	C23	1.211336
O8	C28	1.429063
O8	C26	1.311395
N9	C23	1.366673
N9	H37	1.032057
N10	C23	1.380082
N10	C24	1.367583
N10	H38	1.012075
N11	C25	1.336376
N11	C24	1.322464
N12	C24	1.325784
N12	C26	1.317262
N13	C26	1.332445
N13	C25	1.317645
C14	C15	1.507847
C14	C16	1.401885
C14	C18	1.392624
C15	C17	1.532336
C15	H30	1.090474
C15	H29	1.088429
C16	C19	1.390679
C17	C20	1.502278
C17	H32	1.091376
C17	H31	1.088856
C18	C21	1.385215
C18	H33	1.082418
C19	C22	1.383179
C19	H34	1.079793
C21	C22	1.385261
C21	H35	1.081541
C22	H36	1.080884
C25	C27	1.483980
C27	H39	1.091498
C27	H40	1.089239
C27	H41	1.085816
C28	H43	1.088876
C28	H42	1.088824
C28	H44	1.085790

Solvation input


CPCM Dielectric	-0.04867001Eh
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	-1853.88352566	Eh
Nuclear Repulsion	2982.52594359	Eh
Electronic Energy	-4836.40946925	Eh
One Electron Energy	-8476.92347611	Eh
Two Electron Energy	3640.51400686	Eh
Potential Energy	-3701.27773630	Eh
Kinetic Energy	1847.39421064	Eh
Virial Ratio	2.00351269
Dispersion correction	-0.023638949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.06842	20.87496	-2.19345
y	10.00094	-9.90794	0.09300
z	-4.57015	2.05809	-2.51206
μ [Debye]			8.47997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88352566	Eh
Final Single Point Energy	-1853.90716461
CPCM Dielectric	-0.04867001	Eh
Nuclear Repulsion	2982.52594359	Eh
Dispersion correction	-0.023638949	Eh

Report data

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