Fenpropathrin_CONF693_gas

Title:	Fenpropathrin_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459458
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF693_gas
O	0.430945	1.865269	0.502472
O	0.454226	3.440334	-1.078841
O	-2.635847	-2.345991	-0.707599
N	-1.447371	1.544342	3.200080
C	3.434403	1.553296	0.232271
C	2.961682	0.826438	-0.990895
C	2.445076	2.234570	-0.701362
C	3.055877	1.079903	1.618919
C	4.823317	2.159895	0.246825
C	3.863277	0.691272	-2.199506
C	2.048068	-0.371998	-0.872248
C	1.030660	2.582878	-0.465646
C	-0.964783	2.071006	0.686482
C	-1.764438	1.184199	-0.236241
C	-1.225655	1.772306	2.096439
C	-1.819657	-0.184946	0.002672
C	-2.391532	1.734100	-1.342932
C	-2.506311	-1.005339	-0.880315
C	-3.088678	0.904061	-2.210040
C	-3.144661	-0.459213	-1.989614
C	-1.737043	-3.026254	0.068731
C	-0.381372	-3.018545	-0.231872
C	-2.221326	-3.767423	1.134102
C	0.491938	-3.753432	0.553427
C	-1.338383	-4.510100	1.904645
C	0.019061	-4.500452	1.623217
H	2.886275	2.994129	-1.337734
H	2.117733	0.540798	1.682872
H	3.838841	0.417036	1.992480
H	2.991253	1.925207	2.305482
H	4.889807	2.924705	1.022297
H	5.573236	1.398817	0.470904
H	5.102372	2.632873	-0.692611
H	4.547496	-0.150845	-2.077259
H	3.267319	0.503431	-3.094097
H	4.462463	1.577850	-2.394958
H	1.398295	-0.368083	-0.003712
H	1.409502	-0.446179	-1.755086
H	2.649697	-1.282479	-0.825277
H	-1.225363	3.118900	0.511655
H	-1.343453	-0.603221	0.881544
H	-2.327623	2.796570	-1.533953
H	-3.585400	1.324207	-3.074117
H	-3.683666	-1.109959	-2.665512
H	-0.013579	-2.447355	-1.074635
H	-3.281244	-3.763686	1.351215
H	1.548925	-3.745230	0.322095
H	-1.716160	-5.090844	2.735462
H	0.705091	-5.074757	2.230762

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.422759
O1	C12	1.346058
O2	C12	1.201464
O3	C21	1.368684
O3	C18	1.357924
N4	C15	1.148542
C5	C6	1.499307
C5	C9	1.515670
C5	C8	1.513333
C5	C7	1.521372
C6	C7	1.527595
C6	C11	1.511627
C6	C10	1.513897
C7	H27	1.084692
C7	C12	1.475620
C8	H30	1.090910
C8	H28	1.083900
C8	H29	1.091775
C9	H31	1.091198
C9	H32	1.091709
C9	H33	1.088173
C10	H35	1.091212
C10	H34	1.091907
C10	H36	1.087771
C11	H37	1.084700
C11	H38	1.092095
C11	H39	1.092309
C13	H40	1.093868
C13	C15	1.464669
C13	C14	1.509070
C14	C16	1.390930
C14	C17	1.385786
C16	H41	1.083578
C16	C18	1.387157
C17	H42	1.081395
C17	C19	1.388112
C18	C20	1.391506
C19	C20	1.382113
C19	H43	1.081612
C20	H44	1.082051
C21	C22	1.388620
C21	C23	1.385235
C22	H45	1.082487
C22	C24	1.385433
C23	H46	1.081933
C23	C25	1.387405
C24	H47	1.082037
C24	C26	1.387841
C25	H48	1.081774
C25	C26	1.386344
C26	H49	1.081469

Total SCF energy

	Value	Units
Total Energy	-1132.67085721	Eh
Nuclear Repulsion	2321.72474244	Eh
Electronic Energy	-3454.39559966	Eh
One Electron Energy	-6151.74308471	Eh
Two Electron Energy	2697.34748505	Eh
Potential Energy	-2260.40214784	Eh
Kinetic Energy	1127.73129062	Eh
Virial Ratio	2.00438009
Dispersion correction	-0.027523040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.23199	-27.25478	0.97720
y	-1.59136	0.89551	-0.69585
z	-4.45076	3.55305	-0.89771
μ [Debye]			3.80848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67085721	Eh
Final Single Point Energy	-1132.69838025
Nuclear Repulsion	2321.72474244	Eh
Dispersion correction	-0.027523040	Eh

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