prosulfuron_CONF432_water

Title:	prosulfuron_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427025
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_CONF432_water
S	1.095666	2.433616	-0.884511
F	1.732357	-3.449295	-1.479222
F	-0.090051	-2.308433	-1.443879
F	0.453744	-3.517235	0.251889
O	0.932854	3.814366	-0.478058
O	0.952273	2.103610	-2.292192
O	0.463114	2.138015	1.973583
O	-5.002113	-1.882829	1.752749
N	-0.063701	1.493598	-0.138683
N	-1.302856	0.761801	1.687720
N	-2.192582	-0.040522	-0.307382
N	-3.148143	-0.562511	1.777227
N	-4.095638	-1.404720	-0.214743
C	3.056584	0.510060	-0.471392
C	2.255530	-0.580847	-1.134575
C	2.633553	1.825433	-0.251050
C	1.690489	-1.539989	-0.083565
C	4.317398	0.168935	0.012722
C	3.422919	2.747745	0.429123
C	0.949521	-2.700116	-0.687998
C	5.116763	1.077863	0.685363
C	4.668069	2.372122	0.899254
C	-0.250003	1.518231	1.215349
C	-2.241125	0.028650	1.012103
C	-3.149905	-0.775702	-0.883011
C	-4.046227	-1.258876	1.109227
C	-3.136648	-0.860770	-2.365038
C	-5.060752	-1.787497	3.177596
H	1.461637	-0.190083	-1.764596
H	2.927623	-1.123516	-1.801374
H	2.494161	-1.944595	0.535349
H	1.012894	-1.018638	0.594739
H	4.679679	-0.838955	-0.149290
H	3.076468	3.757297	0.593710
H	6.091350	0.773013	1.041844
H	5.280994	3.089610	1.426557
H	-0.739968	0.963199	-0.711302
H	-1.404840	0.778195	2.694851
H	-3.238192	0.137585	-2.794624
H	-2.185059	-1.260724	-2.716998
H	-3.943310	-1.488164	-2.733371
H	-5.192781	-0.756104	3.501730
H	-4.168634	-2.205456	3.641873
H	-5.927478	-2.371165	3.472864

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	1.770948
S1	N9	1.668540
S1	O6	1.452939
S1	O5	1.448510
F2	C20	1.341692
F3	C20	1.343682
F4	C20	1.340472
O7	C23	1.211440
O8	C28	1.429236
O8	C26	1.310403
N9	C23	1.367011
N9	H37	1.032740
N10	C23	1.379790
N10	C24	1.369057
N10	H38	1.012414
N11	C25	1.337275
N11	C24	1.322188
N12	C24	1.325733
N12	C26	1.318220
N13	C26	1.332895
N13	C25	1.317823
C14	C15	1.507175
C14	C16	1.399183
C14	C18	1.392977
C15	C17	1.530963
C15	H30	1.091247
C15	H29	1.086227
C16	C19	1.391544
C17	C20	1.503419
C17	H31	1.092085
C17	H32	1.091347
C18	C21	1.384767
C18	H33	1.083207
C19	C22	1.382937
C19	H34	1.079959
C21	C22	1.386428
C21	H35	1.081588
C22	H36	1.080979
C25	C27	1.484526
C27	H39	1.091590
C27	H40	1.090578
C27	H41	1.086276
C28	H42	1.089158
C28	H43	1.089090
C28	H44	1.085848

Solvation input


CPCM Dielectric	-0.04802485Eh
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	-1853.88390457	Eh
Nuclear Repulsion	3085.46906047	Eh
Electronic Energy	-4939.35296504	Eh
One Electron Energy	-8682.62625832	Eh
Two Electron Energy	3743.27329328	Eh
Potential Energy	-3701.26215947	Eh
Kinetic Energy	1847.37825490	Eh
Virial Ratio	2.00352156
Dispersion correction	-0.025467297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98566	2.42315	0.43750
y	4.87423	-6.75671	-1.88248
z	6.70185	-4.81888	1.88297
μ [Debye]			6.85848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88390457	Eh
Final Single Point Energy	-1853.90937187
CPCM Dielectric	-0.04802485	Eh
Nuclear Repulsion	3085.46906047	Eh
Dispersion correction	-0.025467297	Eh

Report data

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