prosulfuron_CONF426_gas

Title:	prosulfuron_CONF426_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427167
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_CONF426_gas
S	1.139173	1.743785	-1.342617
F	2.726765	-3.787132	-2.314740
F	0.818076	-3.016706	-1.677620
F	2.144560	-3.921606	-0.245445
O	1.117066	3.121968	-1.760853
O	1.165183	0.676166	-2.320924
O	-0.028300	3.071425	1.086528
O	-5.637700	-0.603789	2.081501
N	-0.236091	1.396987	-0.444884
N	-1.845932	1.738961	1.201206
N	-2.387426	-0.115343	-0.095274
N	-3.754383	0.600297	1.679891
N	-4.350186	-1.297512	0.407422
C	2.785132	0.275361	0.357278
C	2.067785	-1.016685	0.060475
C	2.460098	1.527702	-0.173487
C	2.747828	-1.789513	-1.070864
C	3.870189	0.224087	1.227644
C	3.171302	2.671692	0.164689
C	2.108767	-3.128975	-1.328555
C	4.599773	1.353744	1.557738
C	4.248332	2.583941	1.028144
C	-0.637630	2.143154	0.626958
C	-2.681115	0.701800	0.903472
C	-3.259043	-1.107826	-0.301966
C	-4.546595	-0.411539	1.381674
C	-2.955128	-2.044705	-1.418846
C	-5.932060	0.292644	3.142937
H	2.081062	-1.616270	0.972587
H	1.018985	-0.853950	-0.176035
H	2.715277	-1.206714	-1.991196
H	3.800222	-1.958388	-0.831007
H	4.142806	-0.730997	1.661009
H	2.878162	3.627920	-0.242977
H	5.438107	1.271796	2.236730
H	4.802199	3.474923	1.289372
H	-0.837413	0.626659	-0.760435
H	-2.132721	2.307334	1.984777
H	-1.952531	-2.457367	-1.307752
H	-3.680331	-2.851729	-1.454785
H	-2.970495	-1.508305	-2.368581
H	-6.865728	-0.059795	3.571780
H	-6.057527	1.314211	2.783876
H	-5.153068	0.283294	3.905377

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	1.777189
S1	N9	1.678554
S1	O6	1.448299
S1	O5	1.440416
F2	C20	1.337031
F3	C20	1.341765
F4	C20	1.342636
O7	C23	1.201738
O8	C28	1.420171
O8	C26	1.310430
N9	C23	1.366325
N9	H37	1.026921
N10	C23	1.397543
N10	C24	1.364507
N10	H38	1.009594
N11	C25	1.336959
N11	C24	1.323431
N12	C24	1.328546
N12	C26	1.319221
N13	C26	1.331425
N13	C25	1.315221
C14	C15	1.507336
C14	C16	1.398469
C14	C18	1.391946
C15	C17	1.529591
C15	H29	1.091617
C15	H30	1.087383
C16	C19	1.388844
C17	C20	1.506307
C17	H32	1.092512
C17	H31	1.089828
C18	C21	1.384695
C18	H33	1.083656
C19	C22	1.383202
C19	H34	1.080044
C21	C22	1.384690
C21	H35	1.081919
C22	H36	1.081137
C25	C27	1.489137
C27	H41	1.090852
C27	H39	1.089877
C27	H40	1.085587
C28	H43	1.090076
C28	H44	1.090060
C28	H42	1.086212

Total SCF energy

	Value	Units
Total Energy	-1853.86020154	Eh
Nuclear Repulsion	3003.78513430	Eh
Electronic Energy	-4857.64533584	Eh
One Electron Energy	-8519.07696914	Eh
Two Electron Energy	3661.43163330	Eh
Potential Energy	-3701.30044492	Eh
Kinetic Energy	1847.44024338	Eh
Virial Ratio	2.00347506
Dispersion correction	-0.023575188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26591	7.91918	-0.34674
y	9.32674	-9.44814	-0.12140
z	13.14625	-11.18514	1.96111
μ [Debye]			5.07145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.86020154	Eh
Final Single Point Energy	-1853.88377673
Nuclear Repulsion	3003.7851343	Eh
Dispersion correction	-0.023575188	Eh

Report data

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