prosulfuron_CONF453_water

Title:	prosulfuron_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427014
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_CONF453_water
S	1.339158	1.455007	1.778942
F	1.324308	-2.489091	-1.918411
F	0.520290	-0.520947	-1.594716
F	-0.740422	-2.244237	-1.346732
O	1.277845	0.393150	2.766650
O	1.522044	2.818658	2.229508
O	0.227805	2.946739	-0.558409
O	-3.094589	-1.917060	1.708486
N	-0.135138	1.329917	0.994091
N	-1.616307	1.666255	-0.768636
N	-3.257720	0.303046	-1.560951
N	-2.311490	-0.117776	0.550786
N	-3.982246	-1.540569	-0.292749
C	2.856401	-0.194686	0.096192
C	2.320414	-1.492907	0.651442
C	2.541023	1.106091	0.520589
C	0.876396	-1.871095	0.321917
C	3.803545	-0.298398	-0.920744
C	3.161146	2.225709	-0.027691
C	0.504085	-1.783432	-1.130114
C	4.415842	0.809302	-1.484112
C	4.100203	2.078988	-1.032244
C	-0.453100	2.043220	-0.126877
C	-2.414398	0.570987	-0.579342
C	-4.019085	-0.771424	-1.372655
C	-3.115279	-1.166410	0.633370
C	-4.947820	-1.153580	-2.465430
C	-2.258202	-1.553974	2.806991
H	2.971464	-2.287932	0.290094
H	2.413938	-1.510630	1.735129
H	0.715753	-2.900423	0.646889
H	0.170449	-1.264159	0.881539
H	4.079118	-1.284700	-1.270903
H	2.919119	3.217223	0.323074
H	5.146287	0.674764	-2.270405
H	4.578162	2.953022	-1.451777
H	-0.808303	0.633550	1.331439
H	-1.793732	2.177015	-1.624597
H	-4.421186	-1.800518	-3.171306
H	-5.801326	-1.708147	-2.084326
H	-5.290859	-0.281030	-3.016084
H	-1.201742	-1.645962	2.554231
H	-2.486210	-2.263144	3.596530
H	-2.470857	-0.545036	3.157693

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	1.774732
S1	N9	1.674869
S1	O5	1.451505
S1	O6	1.447757
F2	C20	1.338706
F3	C20	1.345357
F4	C20	1.344642
O7	C23	1.210867
O8	C28	1.427616
O8	C26	1.311403
N9	C23	1.366188
N9	H37	1.025613
N10	C23	1.380945
N10	C24	1.368354
N10	H38	1.012435
N11	C25	1.330270
N11	C24	1.321567
N12	C24	1.327469
N12	C26	1.323832
N13	C25	1.326325
N13	C26	1.322620
C14	C15	1.510286
C14	C16	1.404136
C14	C18	1.393555
C15	C17	1.528660
C15	H29	1.089267
C15	H30	1.087860
C16	C19	1.392375
C17	C20	1.501564
C17	H31	1.091297
C17	H32	1.086236
C18	C21	1.385385
C18	H33	1.082286
C19	C22	1.382925
C19	H34	1.079219
C21	C22	1.384166
C21	H35	1.081622
C22	H36	1.080920
C25	C27	1.484166
C27	H39	1.092764
C27	H41	1.087308
C27	H40	1.086857
C28	H42	1.090164
C28	H44	1.089114
C28	H43	1.085487

Solvation input


CPCM Dielectric	-0.04485700Eh
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	-1853.87798546	Eh
Nuclear Repulsion	3236.77317630	Eh
Electronic Energy	-5090.65116176	Eh
One Electron Energy	-8985.45168330	Eh
Two Electron Energy	3894.80052154	Eh
Potential Energy	-3701.27848065	Eh
Kinetic Energy	1847.40049519	Eh
Virial Ratio	2.00350627
Dispersion correction	-0.029736480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08456	2.07153	-0.01303
y	-2.81522	0.85965	-1.95557
z	4.23867	-5.09714	-0.85847
μ [Debye]			5.42863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.87798546	Eh
Final Single Point Energy	-1853.90772194
CPCM Dielectric	-0.044857	Eh
Nuclear Repulsion	3236.7731763	Eh
Dispersion correction	-0.029736480	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License