Fenpropathrin_CONF19_gas

Title:	Fenpropathrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413029
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_CONF19_gas
O	0.062211	1.948456	0.820263
O	0.782592	2.056407	-1.293099
O	-2.675853	-2.275929	0.382799
N	-2.304996	3.595381	2.454165
C	3.102988	0.197095	-0.270209
C	3.627176	1.573406	-0.005797
C	2.217457	1.209378	0.450212
C	2.779419	-0.243782	-1.679183
C	3.568070	-0.975974	0.567261
C	4.631544	1.803956	1.103456
C	3.845471	2.546870	-1.142107
C	0.997293	1.773126	-0.147030
C	-1.202885	2.411828	0.400543
C	-2.105146	1.297640	-0.087313
C	-1.803962	3.066250	1.566383
C	-1.927659	-0.000378	0.363338
C	-3.150070	1.603424	-0.948960
C	-2.798748	-0.993905	-0.064898
C	-4.024675	0.607842	-1.350055
C	-3.851056	-0.697575	-0.916556
C	-1.467000	-2.902288	0.286034
C	-1.115988	-3.768401	1.312209
C	-0.632936	-2.736644	-0.813373
C	0.073642	-4.475397	1.233984
C	0.553397	-3.451747	-0.877353
C	0.915235	-4.319864	0.142266
H	2.119972	1.043262	1.517377
H	2.003857	-1.010873	-1.657389
H	2.431485	0.547099	-2.334440
H	3.668301	-0.687854	-2.131541
H	3.718781	-0.729780	1.616319
H	2.829801	-1.778993	0.527805
H	4.509912	-1.372283	0.182412
H	4.603800	2.846152	1.424968
H	4.455432	1.191373	1.985199
H	5.643907	1.594997	0.752215
H	4.843618	2.399830	-1.558921
H	3.129424	2.462032	-1.952238
H	3.795733	3.572500	-0.772566
H	-1.100421	3.163077	-0.390400
H	-1.126127	-0.247059	1.047931
H	-3.284534	2.617786	-1.303406
H	-4.840536	0.845267	-2.019138
H	-4.523084	-1.484452	-1.231943
H	-1.778247	-3.886895	2.159659
H	-0.907899	-2.066773	-1.618126
H	0.343943	-5.150235	2.035310
H	1.195120	-3.333851	-1.740809
H	1.841339	-4.875201	0.082483

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	1.411151
O1	C12	1.356752
O2	C12	1.199924
O3	C21	1.364923
O3	C18	1.363496
N4	C15	1.148552
C5	C8	1.511383
C5	C9	1.514513
C5	C6	1.496302
C5	C7	1.525742
C6	C7	1.525703
C6	C10	1.514051
C6	C11	1.512113
C7	H27	1.084407
C7	C12	1.470819
C8	H30	1.091760
C8	H28	1.091055
C8	H29	1.084395
C9	H31	1.088048
C9	H33	1.091896
C9	H32	1.091530
C10	H34	1.091014
C10	H36	1.091748
C10	H35	1.088000
C11	H39	1.091307
C11	H37	1.091628
C11	H38	1.084543
C13	C14	1.514428
C13	C15	1.465860
C13	H40	1.095657
C14	C16	1.385438
C14	C17	1.388454
C16	H41	1.082577
C16	C18	1.388985
C17	H42	1.082886
C17	C19	1.384556
C18	C20	1.385816
C19	H43	1.081514
C19	C20	1.386427
C20	H44	1.081788
C21	C22	1.387947
C21	C23	1.389891
C22	C24	1.386067
C22	H45	1.082035
C23	H46	1.082571
C23	C25	1.386669
C24	H47	1.081939
C24	C26	1.387198
C25	H48	1.082250
C25	C26	1.387147
C26	H49	1.081500

Total SCF energy

	Value	Units
Total Energy	-1132.67444522	Eh
Nuclear Repulsion	2309.75936586	Eh
Electronic Energy	-3442.43381108	Eh
One Electron Energy	-6127.80984926	Eh
Two Electron Energy	2685.37603817	Eh
Potential Energy	-2260.39605333	Eh
Kinetic Energy	1127.72160811	Eh
Virial Ratio	2.00439190
Dispersion correction	-0.026454523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.51607	-30.33997	1.17610
y	-3.77171	2.77648	-0.99523
z	-6.08530	5.24322	-0.84208
μ [Debye]			4.46285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67444522	Eh
Final Single Point Energy	-1132.70089974
Nuclear Repulsion	2309.75936586	Eh
Dispersion correction	-0.026454523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License