Fenpropathrin_CONF10_gas

Title:	Fenpropathrin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413053
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_CONF10_gas
O	0.006741	1.992661	0.639503
O	0.888811	2.060784	-1.417828
O	-2.253997	-2.255468	-0.917528
N	-2.136602	4.194906	1.857947
C	2.934075	0.067165	0.037621
C	3.624639	1.388045	-0.102122
C	2.215416	1.350482	0.463952
C	2.465757	-0.689470	-1.185444
C	3.313238	-0.883921	1.151120
C	4.705525	1.781344	0.883546
C	3.915475	1.963562	-1.470809
C	1.023689	1.839698	-0.246239
C	-1.235840	2.441320	0.141577
C	-2.218399	1.303959	-0.072513
C	-1.736166	3.416287	1.114739
C	-1.752108	0.024255	-0.333809
C	-3.583595	1.562577	-0.087383
C	-2.657400	-0.994609	-0.601913
C	-4.474322	0.538333	-0.365072
C	-4.021288	-0.745130	-0.618067
C	-1.170389	-2.816647	-0.308421
C	-0.329478	-3.586557	-1.099467
C	-0.935127	-2.690872	1.055789
C	0.746788	-4.240601	-0.519868
C	0.150149	-3.343774	1.619841
C	0.994814	-4.120236	0.839164
H	2.143639	1.482445	1.538171
H	3.289831	-1.282205	-1.587853
H	1.671912	-1.388612	-0.913807
H	2.090109	-0.061791	-1.988058
H	3.560652	-0.384712	2.085765
H	2.489018	-1.569435	1.354211
H	4.176184	-1.486166	0.859200
H	4.490392	1.485873	1.908457
H	5.662086	1.335838	0.603478
H	4.834475	2.864855	0.882871
H	3.191501	1.704639	-2.235054
H	3.957695	3.052984	-1.422208
H	4.895011	1.613016	-1.803801
H	-1.094054	2.963740	-0.811856
H	-0.694432	-0.199642	-0.334532
H	-3.959166	2.555600	0.123847
H	-5.536771	0.740857	-0.372343
H	-4.711774	-1.550597	-0.829585
H	-0.528328	-3.674339	-2.159372
H	-1.595018	-2.097827	1.675846
H	1.398043	-4.842681	-1.139353
H	0.328531	-3.250425	2.683059
H	1.836461	-4.629736	1.288179

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	1.411819
O1	C12	1.357247
O2	C12	1.199872
O3	C18	1.360923
O3	C21	1.363869
N4	C15	1.148458
C5	C8	1.512517
C5	C9	1.512683
C5	C6	1.497041
C5	C7	1.531382
C6	C7	1.519131
C6	C10	1.514774
C6	C11	1.512980
C7	H27	1.084672
C7	C12	1.471026
C8	H28	1.091955
C8	H29	1.092143
C8	H30	1.085947
C9	H31	1.088111
C9	H33	1.092059
C9	H32	1.091107
C10	H35	1.091752
C10	H34	1.088130
C10	H36	1.091157
C11	H38	1.091323
C11	H39	1.092363
C11	H37	1.084089
C13	C14	1.518172
C13	C15	1.465582
C13	H40	1.096385
C14	C17	1.389556
C14	C16	1.386847
C16	H41	1.081115
C16	C18	1.389071
C17	C19	1.385490
C17	H42	1.082482
C18	C20	1.386611
C19	H43	1.081604
C19	C20	1.384386
C20	H44	1.081798
C21	C23	1.390049
C21	C22	1.387677
C22	C24	1.386383
C22	H45	1.081964
C23	C25	1.386456
C23	H46	1.082418
C24	C26	1.386713
C24	H47	1.081848
C25	H48	1.082112
C25	C26	1.387735
C26	H49	1.081469

Total SCF energy

	Value	Units
Total Energy	-1132.67431458	Eh
Nuclear Repulsion	2326.08397856	Eh
Electronic Energy	-3458.75829314	Eh
One Electron Energy	-6160.37336020	Eh
Two Electron Energy	2701.61506706	Eh
Potential Energy	-2260.38501135	Eh
Kinetic Energy	1127.71069677	Eh
Virial Ratio	2.00440150
Dispersion correction	-0.027679979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.63119	-28.69453	0.93666
y	-6.38007	4.99675	-1.38332
z	-0.68737	0.48010	-0.20727
μ [Debye]			4.27889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67431458	Eh
Final Single Point Energy	-1132.70199455
Nuclear Repulsion	2326.08397856	Eh
Dispersion correction	-0.027679979	Eh

Report data

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