fluindapyr_CONF13_gas

Title:	fluindapyr_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422621
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF13_gas
F	4.793397	1.720745	0.489541
F	-2.698135	1.707662	-2.034854
F	-2.862566	2.674931	-0.091316
O	-0.732276	-0.955269	1.493192
N	-0.511979	0.419207	-0.294083
N	-4.734513	-1.149858	0.495945
N	-4.856317	-0.010748	-0.166181
C	4.067127	-1.169175	0.110039
C	3.161927	-2.206901	-0.579526
C	1.706405	-1.773878	-0.348477
C	3.179563	0.056164	0.064375
C	1.843328	-0.283660	-0.147247
C	4.317944	-1.549075	1.573699
C	5.394847	-1.029646	-0.630060
C	0.804879	-2.215740	-1.495275
C	0.862970	0.702028	-0.130203
C	3.516043	1.379464	0.259751
C	1.237204	2.030883	0.045065
C	2.563112	2.380257	0.227891
C	-1.229425	-0.328080	0.581086
C	-2.691364	-0.380951	0.348344
C	-3.635586	0.472081	-0.268486
C	-3.463513	-1.411888	0.832274
C	-3.483606	1.798019	-0.917639
C	-5.897699	-1.966269	0.736015
H	3.356609	-3.222478	-0.227980
H	3.365682	-2.196527	-1.655505
H	1.325198	-2.206355	0.582014
H	3.383170	-1.706763	2.113847
H	4.903032	-2.469227	1.635578
H	4.872415	-0.766871	2.093575
H	5.246305	-0.654413	-1.643566
H	6.086877	-0.361521	-0.120469
H	5.878921	-2.005342	-0.706064
H	1.081391	-1.713984	-2.424252
H	-0.249120	-2.022734	-1.309921
H	0.912291	-3.289717	-1.656753
H	0.471788	2.796642	0.057370
H	2.853349	3.412120	0.372291
H	-0.991210	0.891849	-1.041301
H	-3.172221	-2.289063	1.386254
H	-4.451398	2.204777	-1.216129
H	-6.711524	-1.342578	1.097567
H	-6.212948	-2.469040	-0.177487
H	-5.660793	-2.713018	1.489494

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.341980
F2	C24	1.368685
F3	C24	1.355535
O4	C20	1.213450
N5	C20	1.356130
N5	H40	1.005678
N5	C16	1.413269
N6	C25	1.441236
N6	C23	1.340604
N6	N7	1.323185
N7	C22	1.316729
C8	C14	1.526452
C8	C13	1.532819
C8	C9	1.540053
C8	C11	1.513708
C9	H26	1.092192
C9	H27	1.095150
C9	C10	1.536046
C10	H28	1.094609
C10	C12	1.509964
C10	C15	1.524184
C11	C12	1.394915
C11	C17	1.379316
C12	C16	1.390314
C13	H30	1.092171
C13	H29	1.091067
C13	H31	1.090666
C14	H33	1.088568
C14	H32	1.090898
C14	H34	1.091827
C15	H37	1.091347
C15	H36	1.087438
C15	H35	1.091429
C16	C18	1.391627
C17	C19	1.382273
C18	C19	1.383300
C18	H38	1.082774
C19	H39	1.081587
C20	C21	1.481293
C21	C23	1.375948
C21	C22	1.414107
C22	C24	1.484119
C23	H41	1.077581
C24	H42	1.091407
C25	H43	1.087208
C25	H45	1.086963
C25	H44	1.089333

Total SCF energy

	Value	Units
Total Energy	-1237.12490144	Eh
Nuclear Repulsion	2287.69229705	Eh
Electronic Energy	-3524.81719849	Eh
One Electron Energy	-6239.26393616	Eh
Two Electron Energy	2714.44673767	Eh
Potential Energy	-2469.31104368	Eh
Kinetic Energy	1232.18614224	Eh
Virial Ratio	2.00400813
Dispersion correction	-0.023748665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11675	-17.84815	-1.73140
y	-26.51917	25.49319	-1.02597
z	0.49518	-0.80008	-0.30490
μ [Debye]			5.17388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.12490144	Eh
Final Single Point Energy	-1237.1486501
Nuclear Repulsion	2287.69229705	Eh
Dispersion correction	-0.023748665	Eh

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