Fenpropathrin_CONF104_gas

Title:	Fenpropathrin_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413049
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_CONF104_gas
O	0.718244	1.314922	0.641777
O	0.818674	2.968474	-0.858899
O	-2.555680	-2.687596	-0.664517
N	-1.181490	1.034876	3.345011
C	3.528219	1.675062	-1.734568
C	3.934362	2.534507	-0.578118
C	2.745295	1.588888	-0.429817
C	2.914914	2.288149	-2.972905
C	4.340430	0.447338	-2.089502
C	5.159033	2.182197	0.238905
C	3.723761	4.031046	-0.619382
C	1.359195	2.062311	-0.283369
C	-0.659923	1.595155	0.846273
C	-1.523617	0.782447	-0.086767
C	-0.935681	1.274988	2.249091
C	-1.628171	-0.591526	0.101969
C	-2.167625	1.401979	-1.145677
C	-2.407052	-1.342291	-0.765746
C	-2.935602	0.637245	-2.013521
C	-3.062860	-0.726083	-1.827942
C	-2.278997	-3.319329	0.519093
C	-1.312648	-4.311575	0.519096
C	-2.980937	-3.010870	1.676646
C	-1.051402	-5.008101	1.690216
C	-2.702204	-3.705127	2.842721
C	-1.739334	-4.704594	2.854673
H	2.946927	0.703608	0.163033
H	3.709808	2.564659	-3.668467
H	2.279204	1.559085	-3.477967
H	2.309838	3.168875	-2.790325
H	5.197971	0.719921	-2.707889
H	4.716395	-0.093206	-1.223271
H	3.729897	-0.251284	-2.663675
H	5.295183	1.112331	0.381768
H	6.061431	2.569971	-0.237897
H	5.091837	2.632773	1.230397
H	2.839504	4.346111	-1.162820
H	3.638603	4.426076	0.394529
H	4.589529	4.507952	-1.082704
H	-0.862414	2.660526	0.701760
H	-1.113074	-1.065904	0.928552
H	-2.064523	2.467707	-1.298656
H	-3.444975	1.111354	-2.841605
H	-3.666972	-1.324319	-2.497271
H	-0.778499	-4.537603	-0.394269
H	-3.735273	-2.234560	1.667332
H	-0.300244	-5.786655	1.690759
H	-3.243507	-3.462326	3.747123
H	-1.528679	-5.244269	3.767860

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	1.421159
O1	C12	1.351038
O2	C12	1.201886
O3	C21	1.369881
O3	C18	1.357270
N4	C15	1.148528
C5	C7	1.524064
C5	C9	1.514256
C5	C8	1.511786
C5	C6	1.496988
C6	C10	1.513760
C6	C11	1.511848
C6	C7	1.526456
C7	C12	1.472022
C7	H27	1.084365
C8	H28	1.091843
C8	H30	1.084034
C8	H29	1.091215
C9	H31	1.091824
C9	H32	1.088069
C9	H33	1.091099
C10	H36	1.091142
C10	H35	1.091802
C10	H34	1.087915
C11	H38	1.091474
C11	H39	1.091632
C11	H37	1.084666
C13	C14	1.508982
C13	H40	1.094030
C13	C15	1.465076
C14	C16	1.390811
C14	C17	1.385589
C16	H41	1.083328
C16	C18	1.386807
C17	C19	1.388438
C17	H42	1.081577
C18	C20	1.392141
C19	H43	1.081648
C19	C20	1.381773
C20	H44	1.082053
C21	C23	1.388451
C21	C22	1.385057
C22	H45	1.081961
C22	C24	1.387415
C23	C25	1.385430
C23	H46	1.082482
C24	C26	1.386119
C24	H47	1.081843
C25	C26	1.387875
C25	H48	1.081621
C26	H49	1.081450

Total SCF energy

	Value	Units
Total Energy	-1132.67616671	Eh
Nuclear Repulsion	2229.30038931	Eh
Electronic Energy	-3361.97655602	Eh
One Electron Energy	-5967.37624432	Eh
Two Electron Energy	2605.39968830	Eh
Potential Energy	-2260.40777458	Eh
Kinetic Energy	1127.73160786	Eh
Virial Ratio	2.00438452
Dispersion correction	-0.023690885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.50868	-28.67636	0.83232
y	9.92800	-10.20241	-0.27441
z	-11.23266	10.25454	-0.97813
μ [Debye]			3.33818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67616671	Eh
Final Single Point Energy	-1132.6998576
Nuclear Repulsion	2229.30038931	Eh
Dispersion correction	-0.023690885	Eh

Report data

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