prosulfuron_CONF503_water

Title:	prosulfuron_CONF503_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426997
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_CONF503_water
S	1.191615	1.713952	-1.602110
F	1.742047	-4.285519	1.436393
F	1.152536	-3.526414	-0.489587
F	0.064392	-2.945476	1.269434
O	1.188450	3.062273	-2.131314
O	1.245545	0.599878	-2.533509
O	0.026211	3.176737	0.687969
O	-3.064469	-1.850466	-1.497705
N	-0.222193	1.447693	-0.760766
N	-1.780442	1.841291	0.918743
N	-3.741216	0.778279	1.380111
N	-2.355587	-0.025538	-0.339671
N	-4.395723	-1.097656	0.118368
C	2.656412	0.410876	0.374745
C	1.728721	-0.775205	0.282447
C	2.472103	1.578396	-0.384867
C	2.230340	-2.024469	0.996197
C	3.728128	0.416149	1.261470
C	3.305224	2.682269	-0.260923
C	1.300263	-3.190183	0.803487
C	4.573264	1.509877	1.387740
C	4.365878	2.646982	0.627849
C	-0.608650	2.222101	0.296466
C	-2.651509	0.825483	0.633734
C	-4.586801	-0.204505	1.080780
C	-3.264564	-0.962107	-0.553678
C	-5.848252	-0.282055	1.858766
C	-1.862288	-1.791192	-2.266196
H	0.764625	-0.488302	0.709999
H	1.555166	-1.011551	-0.766802
H	3.214190	-2.316239	0.624055
H	2.323481	-1.855542	2.070367
H	3.921522	-0.450387	1.877359
H	3.138357	3.571093	-0.850858
H	5.395837	1.466155	2.088601
H	5.017180	3.504260	0.722497
H	-0.807543	0.641825	-1.015194
H	-2.056447	2.442434	1.685032
H	-6.591539	0.371705	1.396376
H	-6.251360	-1.291308	1.862506
H	-5.703764	0.060746	2.880537
H	-0.983516	-1.953550	-1.641514
H	-1.773342	-0.846068	-2.800536
H	-1.934875	-2.599738	-2.986910

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	1.771921
S1	N9	1.666615
S1	O6	1.453125
S1	O5	1.448460
F2	C20	1.339964
F3	C20	1.344215
F4	C20	1.343267
O7	C23	1.211467
O8	C28	1.428051
O8	C26	1.311643
N9	C23	1.366308
N9	H37	1.028004
N10	C23	1.380341
N10	C24	1.368157
N10	H38	1.012300
N11	C25	1.330593
N11	C24	1.321654
N12	C24	1.326395
N12	C26	1.322573
N13	C25	1.326826
N13	C26	1.322702
C14	C15	1.508614
C14	C16	1.405021
C14	C18	1.391001
C15	C17	1.523720
C15	H29	1.092975
C15	H30	1.089451
C16	C19	1.388520
C17	C20	1.503685
C17	H31	1.091595
C17	H32	1.091354
C18	C21	1.387963
C18	H33	1.080558
C19	C22	1.384250
C19	H34	1.079757
C21	C22	1.383275
C21	H35	1.081547
C22	H36	1.080777
C25	C27	1.484094
C27	H39	1.092558
C27	H41	1.087385
C27	H40	1.086785
C28	H42	1.090334
C28	H43	1.089353
C28	H44	1.085562

Solvation input


CPCM Dielectric	-0.04898737Eh
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	-1853.88342196	Eh
Nuclear Repulsion	3075.24449845	Eh
Electronic Energy	-4929.12792041	Eh
One Electron Energy	-8661.61020219	Eh
Two Electron Energy	3732.48228178	Eh
Potential Energy	-3701.26668590	Eh
Kinetic Energy	1847.38326394	Eh
Virial Ratio	2.00351858
Dispersion correction	-0.025215255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.56331	4.02103	0.45772
y	9.07550	-9.90079	-0.82529
z	3.37690	-1.18335	2.19355
μ [Debye]			6.06968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88342196	Eh
Final Single Point Energy	-1853.90863721
CPCM Dielectric	-0.04898737	Eh
Nuclear Repulsion	3075.24449845	Eh
Dispersion correction	-0.025215255	Eh

Report data

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