Fenpropathrin_CONF615_gas

Title:	Fenpropathrin_CONF615_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412917
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_CONF615_gas
O	0.315108	1.852414	0.096538
O	0.370237	2.111435	-2.116623
O	-2.511444	-2.353932	-0.344732
N	-1.536609	3.009127	2.569242
C	3.399981	1.541706	-0.125797
C	2.830881	0.156136	-0.078586
C	2.265379	1.161870	-1.074160
C	3.176234	2.507167	1.016470
C	4.744200	1.790214	-0.777036
C	3.594586	-0.997070	-0.697773
C	2.056109	-0.322759	1.129154
C	0.912761	1.749652	-1.109801
C	-1.018044	2.321663	0.100753
C	-2.011911	1.275821	-0.355669
C	-1.292400	2.703797	1.489282
C	-1.760335	-0.067090	-0.106190
C	-3.177655	1.673227	-0.985916
C	-2.685558	-1.017545	-0.511942
C	-4.103968	0.713055	-1.368321
C	-3.865836	-0.628143	-1.138137
C	-1.392892	-2.819647	0.293550
C	-0.358267	-3.345597	-0.464000
C	-1.323583	-2.806438	1.679176
C	0.748671	-3.883647	0.177035
C	-0.208426	-3.337677	2.308599
C	0.828165	-3.879178	1.561669
H	2.594374	1.001535	-2.095226
H	3.229196	3.535894	0.655403
H	2.229032	2.394499	1.533093
H	3.968598	2.382991	1.757303
H	4.828427	2.834799	-1.081046
H	5.553765	1.586110	-0.073320
H	4.916080	1.182684	-1.662934
H	4.062973	-0.749993	-1.648458
H	4.377433	-1.348016	-0.022147
H	2.917509	-1.833603	-0.879389
H	1.545453	0.454130	1.686776
H	1.316181	-1.069596	0.836821
H	2.744115	-0.816961	1.818249
H	-1.120134	3.215865	-0.523703
H	-0.847046	-0.364870	0.390816
H	-3.363570	2.720454	-1.186651
H	-5.017596	1.013865	-1.862985
H	-4.579354	-1.380892	-1.445853
H	-0.430846	-3.345468	-1.543709
H	-2.139712	-2.391563	2.256583
H	1.552998	-4.305915	-0.411000
H	-0.152948	-3.330269	3.388871
H	1.694135	-4.296485	2.057326

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	1.413332
O1	C12	1.350186
O2	C12	1.199546
O3	C21	1.369472
O3	C18	1.358015
N4	C15	1.148555
C5	C8	1.512267
C5	C9	1.514197
C5	C7	1.526758
C5	C6	1.498635
C6	C10	1.515428
C6	C11	1.512696
C6	C7	1.523962
C7	H27	1.084675
C7	C12	1.475240
C8	H28	1.091537
C8	H29	1.084797
C8	H30	1.091831
C9	H31	1.091180
C9	H33	1.087865
C9	H32	1.091911
C10	H34	1.088226
C10	H35	1.092009
C10	H36	1.091423
C11	H38	1.091200
C11	H39	1.091989
C11	H37	1.084098
C13	H40	1.095429
C13	C15	1.466053
C13	C14	1.513234
C14	C16	1.388863
C14	C17	1.383511
C16	C18	1.387097
C16	H41	1.081566
C17	H42	1.082379
C17	C19	1.387883
C18	C20	1.391693
C19	H43	1.081617
C19	C20	1.381486
C20	H44	1.081863
C21	C23	1.387421
C21	C22	1.385985
C22	C24	1.387709
C22	H45	1.082146
C23	H46	1.082399
C23	C25	1.386349
C24	H47	1.082145
C24	C26	1.386921
C25	H48	1.081721
C25	C26	1.387677
C26	H49	1.081538

Total SCF energy

	Value	Units
Total Energy	-1132.67012328	Eh
Nuclear Repulsion	2353.03146373	Eh
Electronic Energy	-3485.70158701	Eh
One Electron Energy	-6214.39146141	Eh
Two Electron Energy	2728.68987440	Eh
Potential Energy	-2260.40265343	Eh
Kinetic Energy	1127.73253015	Eh
Virial Ratio	2.00437834
Dispersion correction	-0.028815296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.26306	-27.24315	1.01991
y	-2.61529	1.66825	-0.94704
z	1.08133	-1.46115	-0.37982
μ [Debye]			3.66704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67012328	Eh
Final Single Point Energy	-1132.69893858
Nuclear Repulsion	2353.03146373	Eh
Dispersion correction	-0.028815296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License