Fenpropathrin_CONF513_gas

Title:	Fenpropathrin_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412940
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_CONF513_gas
O	0.470339	1.732701	-0.082031
O	2.143547	0.921421	-1.326543
O	-3.402649	-2.601346	0.923072
N	-1.545697	2.373693	-2.699389
C	3.999528	2.156283	0.883024
C	3.790905	3.295754	-0.064245
C	2.584276	2.504495	0.434203
C	4.670464	0.882635	0.420327
C	4.308424	2.425688	2.340440
C	3.885510	4.723769	0.429914
C	4.243635	3.191559	-1.503028
C	1.774387	1.635241	-0.434919
C	-0.467739	0.944733	-0.789565
C	-1.526147	0.457947	0.169906
C	-1.064743	1.756786	-1.857815
C	-1.944563	-0.862392	0.083238
C	-2.079546	1.315858	1.109341
C	-2.921948	-1.332694	0.952955
C	-3.053048	0.833956	1.969995
C	-3.475510	-0.482333	1.901897
C	-2.726176	-3.570184	0.230554
C	-3.335322	-4.136759	-0.877150
C	-1.479914	-4.007541	0.658189
C	-2.691358	-5.158502	-1.560137
C	-0.842489	-5.022890	-0.037513
C	-1.444316	-5.601216	-1.146578
H	1.988484	3.017842	1.180840
H	4.348165	0.042191	1.037660
H	4.473149	0.616733	-0.612283
H	5.751241	0.979364	0.541627
H	3.768935	3.276605	2.751023
H	4.047546	1.556386	2.946253
H	5.375320	2.613119	2.476946
H	3.339148	5.388959	-0.240986
H	3.477056	4.869272	1.427978
H	4.925801	5.055511	0.446428
H	3.659243	3.865503	-2.131476
H	5.288167	3.500606	-1.577329
H	4.158586	2.199079	-1.932111
H	0.024413	0.091500	-1.266014
H	-1.508186	-1.517393	-0.660663
H	-1.757393	2.345987	1.174613
H	-3.489250	1.491991	2.709514
H	-4.233525	-0.858324	2.576182
H	-4.307807	-3.782424	-1.192818
H	-1.016089	-3.561819	1.529139
H	-3.167706	-5.604841	-2.422894
H	0.128280	-5.367203	0.293601
H	-0.943427	-6.395104	-1.683780

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	C12	1.354463
O1	C13	1.414740
O2	C12	1.200338
O3	C18	1.356998
O3	C21	1.369615
N4	C15	1.148972
C5	C7	1.525002
C5	C8	1.512092
C5	C9	1.513954
C5	C6	1.496408
C6	C7	1.526596
C6	C10	1.514057
C6	C11	1.511925
C7	H27	1.084417
C7	C12	1.472038
C8	H30	1.091856
C8	H28	1.091477
C8	H29	1.084399
C9	H32	1.091216
C9	H31	1.087974
C9	H33	1.091802
C10	H36	1.092031
C10	H35	1.088181
C10	H34	1.091373
C11	H38	1.091823
C11	H37	1.091174
C11	H39	1.084602
C13	H40	1.094177
C13	C14	1.509229
C13	C15	1.468674
C14	C17	1.387372
C14	C16	1.387760
C16	C18	1.390278
C16	H41	1.082977
C17	H42	1.081300
C17	C19	1.385879
C18	C20	1.389257
C19	C20	1.384098
C19	H43	1.081744
C20	H44	1.081950
C21	C23	1.388280
C21	C22	1.385307
C22	C24	1.387487
C22	H45	1.082094
C23	H46	1.082754
C23	C25	1.386090
C24	C26	1.386413
C24	H47	1.081885
C25	C26	1.388050
C25	H48	1.081934
C26	H49	1.081542

Total SCF energy

	Value	Units
Total Energy	-1132.67484596	Eh
Nuclear Repulsion	2188.19793806	Eh
Electronic Energy	-3320.87278403	Eh
One Electron Energy	-5884.91059106	Eh
Two Electron Energy	2564.03780704	Eh
Potential Energy	-2260.39732916	Eh
Kinetic Energy	1127.72248320	Eh
Virial Ratio	2.00439147
Dispersion correction	-0.022780202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.01495	-31.13296	0.88199
y	13.02086	-13.60034	-0.57948
z	6.79184	-5.34694	1.44489
μ [Debye]			4.54791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67484596	Eh
Final Single Point Energy	-1132.69762617
Nuclear Repulsion	2188.19793806	Eh
Dispersion correction	-0.022780202	Eh

Report data

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