prosulfuron_CONF510_gas

Title:	prosulfuron_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427123
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_CONF510_gas
S	1.083444	1.554216	1.686434
F	0.381975	-3.019090	-1.174487
F	1.687045	-3.762457	0.366002
F	2.095846	-4.213936	-1.699941
O	1.080442	0.335632	2.469995
O	1.041446	2.839631	2.335102
O	-0.079916	3.316411	-0.464742
O	-3.253116	-1.893361	1.173646
N	-0.264054	1.367906	0.703317
N	-1.966985	2.101559	-0.703815
N	-4.031417	1.239721	-1.115024
N	-2.541563	0.075767	0.285647
N	-4.683391	-0.798685	-0.133808
C	2.808173	0.392483	-0.175058
C	2.056241	-0.909629	-0.043283
C	2.434259	1.547172	0.530864
C	2.513325	-2.010239	-0.991994
C	3.908540	0.511168	-1.016460
C	3.110737	2.748689	0.387280
C	1.669390	-3.254416	-0.872603
C	4.600712	1.705509	-1.157887
C	4.202498	2.829533	-0.460473
C	-0.704059	2.336437	-0.159615
C	-2.870503	1.098506	-0.495495
C	-4.904389	0.261561	-0.896004
C	-3.486884	-0.843863	0.426721
C	-6.225544	0.353968	-1.579018
C	-1.973619	-2.046792	1.775541
H	2.135446	-1.258662	0.985946
H	0.995616	-0.716027	-0.217886
H	2.465709	-1.677816	-2.031555
H	3.548322	-2.295483	-0.791163
H	4.248040	-0.343694	-1.584117
H	2.781017	3.620911	0.932111
H	5.453032	1.750031	-1.822782
H	4.729451	3.766610	-0.573006
H	-0.886947	0.580098	0.903504
H	-2.286353	2.831935	-1.323941
H	-6.486538	1.388772	-1.785197
H	-6.176233	-0.173977	-2.533533
H	-7.000477	-0.121213	-0.982850
H	-1.186697	-2.135921	1.026153
H	-2.027839	-2.970718	2.343387
H	-1.735810	-1.224997	2.451844

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	1.777665
S1	N9	1.678387
S1	O5	1.448766
S1	O6	1.440426
F2	C20	1.343112
F3	C20	1.338865
F4	C20	1.336799
O7	C23	1.201252
O8	C28	1.422298
O8	C26	1.309195
N9	C23	1.369784
N9	H37	1.024066
N10	C23	1.395100
N10	C24	1.365964
N10	H38	1.009951
N11	C25	1.329228
N11	C24	1.323435
N12	C24	1.328299
N12	C26	1.326368
N13	C25	1.324351
N13	C26	1.322068
C14	C15	1.509391
C14	C16	1.404081
C14	C18	1.390270
C15	C17	1.523260
C15	H30	1.092197
C15	H29	1.089683
C16	C19	1.386320
C17	C20	1.508130
C17	H31	1.092456
C17	H32	1.092207
C18	C21	1.387643
C18	H33	1.080872
C19	C22	1.384617
C19	H34	1.079966
C21	C22	1.381445
C21	H35	1.081904
C22	H36	1.080952
C25	C27	1.490133
C27	H40	1.091905
C27	H41	1.087076
C27	H39	1.086944
C28	H44	1.090544
C28	H42	1.090308
C28	H43	1.085831

Total SCF energy

	Value	Units
Total Energy	-1853.85687246	Eh
Nuclear Repulsion	3036.38497671	Eh
Electronic Energy	-4890.24184918	Eh
One Electron Energy	-8583.72827679	Eh
Two Electron Energy	3693.48642761	Eh
Potential Energy	-3701.29191406	Eh
Kinetic Energy	1847.43504160	Eh
Virial Ratio	2.00347608
Dispersion correction	-0.024269830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.02736	5.35970	0.33234
y	10.36718	-10.62356	-0.25638
z	-2.90797	1.53708	-1.37089
μ [Debye]			3.64420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85687246	Eh
Final Single Point Energy	-1853.88114229
Nuclear Repulsion	3036.38497671	Eh
Dispersion correction	-0.024269830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License