Fenpropathrin_CONF22_gas

Title:	Fenpropathrin_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459343
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF22_gas
O	-0.022357	2.191188	0.264864
O	1.060664	1.451392	-1.553038
O	-2.285972	-2.307798	0.721424
N	-2.099276	4.760620	-0.099317
C	2.903870	0.176786	0.686861
C	3.626884	1.400040	0.216281
C	2.157292	1.510438	0.589143
C	2.576968	-0.948293	-0.268390
C	3.129212	-0.354917	2.086105
C	4.585367	2.109450	1.150487
C	4.088303	1.526504	-1.218536
C	1.067631	1.703006	-0.379191
C	-1.219341	2.329173	-0.476314
C	-2.226006	1.266524	-0.078948
C	-1.709450	3.690692	-0.247761
C	-1.770248	-0.027691	0.143567
C	-3.581957	1.547785	0.004260
C	-2.675702	-1.034960	0.441989
C	-4.475992	0.531634	0.310394
C	-4.034682	-0.760974	0.524939
C	-1.203051	-2.864590	0.104077
C	-0.974631	-2.731226	-1.260288
C	-0.359081	-3.640212	0.886384
C	0.106558	-3.381841	-1.834257
C	0.711133	-4.295401	0.296175
C	0.951213	-4.167633	-1.063558
H	1.956082	1.982129	1.544686
H	1.701089	-1.499965	0.079025
H	2.378210	-0.635733	-1.288274
H	3.407812	-1.656033	-0.294742
H	2.288776	-0.981629	2.388863
H	4.028504	-0.973396	2.118396
H	3.237501	0.424560	2.837329
H	4.739453	3.137669	0.819483
H	4.238206	2.153681	2.180890
H	5.558229	1.614044	1.149609
H	3.461673	1.017887	-1.942087
H	4.130345	2.577266	-1.509611
H	5.099147	1.123557	-1.306717
H	-1.007830	2.233950	-1.547522
H	-0.716359	-0.266143	0.092484
H	-3.949836	2.552499	-0.156535
H	-5.532276	0.753398	0.380585
H	-4.727958	-1.556350	0.763687
H	-1.635365	-2.131522	-1.872952
H	-0.554508	-3.736494	1.946362
H	0.283131	-3.276708	-2.896437
H	1.362974	-4.905230	0.907603
H	1.789920	-4.675210	-1.520057

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	1.414622
O1	C12	1.356909
O2	C12	1.200531
O3	C18	1.360180
O3	C21	1.365230
N4	C15	1.148367
C5	C9	1.513727
C5	C8	1.511679
C5	C7	1.531521
C5	C6	1.496845
C6	C7	1.520169
C6	C11	1.512482
C6	C10	1.514824
C7	H27	1.084454
C7	C12	1.470413
C8	H30	1.091738
C8	H28	1.091881
C8	H29	1.085063
C9	H33	1.087956
C9	H32	1.091918
C9	H31	1.091221
C10	H34	1.091119
C10	H36	1.091736
C10	H35	1.088213
C11	H39	1.091764
C11	H38	1.091143
C11	H37	1.083920
C13	C14	1.516739
C13	C15	1.464984
C13	H40	1.096034
C14	C17	1.387312
C14	C16	1.390043
C16	H41	1.081735
C16	C18	1.386901
C17	C19	1.387653
C17	H42	1.081961
C18	C20	1.388804
C19	H43	1.081592
C19	C20	1.382613
C20	H44	1.081783
C21	C22	1.389767
C21	C23	1.387760
C22	C24	1.386258
C22	H45	1.082392
C23	H46	1.082135
C23	C25	1.386715
C24	C26	1.387403
C24	H47	1.081877
C25	C26	1.386664
C25	H48	1.081958
C26	H49	1.081414

Total SCF energy

	Value	Units
Total Energy	-1132.67453319	Eh
Nuclear Repulsion	2319.15269497	Eh
Electronic Energy	-3451.82722816	Eh
One Electron Energy	-6146.56672770	Eh
Two Electron Energy	2694.73949954	Eh
Potential Energy	-2260.38506932	Eh
Kinetic Energy	1127.71053613	Eh
Virial Ratio	2.00440184
Dispersion correction	-0.027227598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.40039	-28.49796	0.90243
y	-6.52212	4.98039	-1.54174
z	2.69945	-2.50777	0.19167
μ [Debye]			4.56681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67453319	Eh
Final Single Point Energy	-1132.70176079
Nuclear Repulsion	2319.15269497	Eh
Dispersion correction	-0.027227598	Eh

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