Fenpropathrin_CONF636_gas

Title:	Fenpropathrin_CONF636_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419730
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF636_gas
O	0.760853	1.934894	0.215210
O	1.111351	3.021863	-1.712174
O	-2.662411	-2.264909	1.448748
N	-1.819187	3.018836	2.009096
C	4.134192	2.419025	-1.226465
C	3.917215	3.654377	-0.410644
C	2.953251	2.477657	-0.264000
C	3.923281	2.436962	-2.724065
C	5.232815	1.446142	-0.852596
C	4.792351	3.938150	0.791910
C	3.467015	4.940958	-1.064781
C	1.550144	2.535044	-0.704402
C	-0.640186	1.896168	-0.034175
C	-1.075221	0.471733	-0.279985
C	-1.296121	2.515725	1.118906
C	-1.692954	-0.285308	0.698861
C	-0.797559	-0.085633	-1.526099
C	-2.039617	-1.608400	0.437244
C	-1.136988	-1.402710	-1.770079
C	-1.758098	-2.175761	-0.797537
C	-2.900874	-3.609191	1.331292
C	-4.155544	-4.043815	0.935213
C	-1.900788	-4.515904	1.649038
C	-4.412038	-5.405433	0.865481
C	-2.167706	-5.874367	1.574494
C	-3.420871	-6.322583	1.181781
H	3.081524	1.905218	0.647788
H	4.855459	2.723805	-3.214679
H	3.661980	1.439049	-3.080317
H	3.146721	3.113047	-3.063048
H	5.024301	0.464371	-1.280278
H	6.192686	1.780779	-1.250280
H	5.349214	1.309696	0.220408
H	5.062951	3.046638	1.353574
H	5.717534	4.429549	0.484582
H	4.277366	4.608955	1.481109
H	4.339567	5.495724	-1.414985
H	2.796966	4.807859	-1.907388
H	2.951354	5.570924	-0.337945
H	-0.880029	2.504695	-0.911346
H	-1.923856	0.132283	1.671281
H	-0.324349	0.508844	-2.297233
H	-0.926115	-1.841743	-2.736014
H	-2.022741	-3.202067	-1.013028
H	-4.923683	-3.320252	0.695252
H	-0.928051	-4.157572	1.960337
H	-5.392242	-5.748671	0.562416
H	-1.392344	-6.585141	1.827552
H	-3.625635	-7.383288	1.128351

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	1.423588
O1	C12	1.352349
O2	C12	1.202138
O3	C18	1.357209
O3	C21	1.370312
N4	C15	1.148546
C5	C9	1.514349
C5	C8	1.512485
C5	C7	1.524598
C5	C6	1.496241
C6	C10	1.514109
C6	C11	1.511908
C6	C7	1.528202
C7	H27	1.084204
C7	C12	1.471719
C8	H28	1.091759
C8	H29	1.091340
C8	H30	1.083995
C9	H33	1.087890
C9	H32	1.091552
C9	H31	1.090992
C10	H35	1.091736
C10	H34	1.087881
C10	H36	1.090956
C11	H37	1.091675
C11	H38	1.084743
C11	H39	1.091354
C13	C14	1.509534
C13	C15	1.464137
C13	H40	1.094193
C14	C16	1.383056
C14	C17	1.393037
C16	H41	1.083189
C16	C18	1.392548
C17	C19	1.381821
C17	H42	1.082579
C18	C20	1.387745
C19	H43	1.081780
C19	C20	1.388965
C20	H44	1.081562
C21	C23	1.386818
C21	C22	1.385631
C22	C24	1.387319
C22	H45	1.082202
C23	H46	1.082371
C23	C25	1.386443
C24	C26	1.386947
C24	H47	1.081878
C25	C26	1.387640
C25	H48	1.081861
C26	H49	1.081609

Total SCF energy

	Value	Units
Total Energy	-1132.67546773	Eh
Nuclear Repulsion	2160.71098975	Eh
Electronic Energy	-3293.38645748	Eh
One Electron Energy	-5829.99760883	Eh
Two Electron Energy	2536.61115134	Eh
Potential Energy	-2260.39005303	Eh
Kinetic Energy	1127.71458530	Eh
Virial Ratio	2.00439906
Dispersion correction	-0.022924416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.79057	-30.67386	1.11671
y	9.83955	-11.30692	-1.46737
z	-10.06069	9.18621	-0.87448
μ [Debye]			5.18735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67546773	Eh
Final Single Point Energy	-1132.69839215
Nuclear Repulsion	2160.71098975	Eh
Dispersion correction	-0.022924416	Eh

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