flupyrsulfuron_CONF4_gas

Title:	flupyrsulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426371
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF4_gas
S	-1.795166	0.851673	1.261266
F	1.146300	-1.371441	-2.156496
F	1.319491	-2.926500	-0.680505
F	0.452616	-3.362821	-2.604404
O	-2.934793	1.678621	0.964683
O	-1.419687	0.501421	2.612144
O	-4.204823	-0.612425	1.991751
O	-5.510801	-1.044756	0.218042
O	-1.195423	1.811306	-1.509437
O	5.564231	1.690202	-1.436423
O	3.441015	0.737065	2.582135
N	-0.817569	-1.052958	-0.270533
N	-0.416672	1.515336	0.618431
N	1.028728	1.939249	-1.153970
N	3.292287	1.817490	-1.295562
N	2.219943	1.340252	0.750686
C	-1.942407	-0.668431	0.276013
C	-3.158865	-1.311517	0.057581
C	-0.820363	-2.080280	-1.100153
C	-3.157699	-2.360724	-0.847798
C	-1.973091	-2.761600	-1.444678
C	-4.436837	-0.959111	0.741360
C	0.539142	-2.439452	-1.644516
C	-0.279883	1.753783	-0.733164
C	2.225996	1.683350	-0.527199
C	4.460408	1.575985	-0.720264
C	3.398715	1.094335	1.312720
C	4.588996	1.200678	0.612568
C	-5.290781	-0.082304	2.744882
C	5.449141	2.050270	-2.804061
C	2.220999	0.610489	3.300008
H	-4.087220	-2.863845	-1.078439
H	-1.962010	-3.577094	-2.152439
H	1.110330	2.148098	-2.137846
H	5.546912	1.002746	1.067958
H	-4.877009	0.174917	3.714777
H	-5.691653	0.811886	2.269055
H	-6.086376	-0.817424	2.863099
H	4.865455	1.320772	-3.366206
H	6.465889	2.074072	-3.186899
H	4.990824	3.031801	-2.927697
H	1.675321	1.553798	3.346725
H	1.570666	-0.152739	2.870904
H	2.502926	0.313279	4.306152
H	0.455191	1.323613	1.127983

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	C17	1.817449
S1	N13	1.659497
S1	O6	1.445176
S1	O5	1.438942
F2	C23	1.330944
F3	C23	1.332470
F4	C23	1.334722
O7	C29	1.423917
O7	C22	1.318142
O8	C22	1.197746
O9	C24	1.201716
O10	C30	1.418918
O10	C26	1.320740
O11	C31	1.421197
O11	C27	1.319411
N12	C19	1.320480
N12	C17	1.308371
N13	C24	1.379267
N13	H45	1.027884
N14	C24	1.387061
N14	C25	1.375419
N14	H34	1.009103
N15	C26	1.324311
N15	C25	1.321118
N16	C27	1.328857
N16	C25	1.323156
C17	C18	1.393213
C18	C22	1.491629
C18	C20	1.385838
C19	C23	1.507843
C19	C21	1.382634
C20	C21	1.385736
C20	H32	1.081820
C21	H33	1.079851
C26	C28	1.390623
C27	C28	1.385024
C28	H35	1.078963
C29	H38	1.089655
C29	H37	1.089351
C29	H36	1.085388
C30	H39	1.090350
C30	H41	1.090295
C30	H40	1.086696
C31	H42	1.090770
C31	H43	1.090679
C31	H44	1.086344

Total SCF energy

	Value	Units
Total Energy	-2078.32225673	Eh
Nuclear Repulsion	3646.99598326	Eh
Electronic Energy	-5725.31823998	Eh
One Electron Energy	-10112.60841488	Eh
Two Electron Energy	4387.29017489	Eh
Potential Energy	-4149.60794051	Eh
Kinetic Energy	2071.28568378	Eh
Virial Ratio	2.00339720
Dispersion correction	-0.025851170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35212	-2.21296	1.13916
y	12.90480	-13.79746	-0.89266
z	11.32715	-11.33235	-0.00520
μ [Debye]			3.67864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32225673	Eh
Final Single Point Energy	-2078.3481079
Nuclear Repulsion	3646.99598326	Eh
Dispersion correction	-0.025851170	Eh

Report data

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