Fenpropathrin_CONF492_gas

Title:	Fenpropathrin_CONF492_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459410
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_CONF492_gas
O	0.257649	2.776392	0.230590
O	1.116719	1.557102	-1.431511
O	-2.211408	-2.212362	-0.932008
N	-2.653029	4.312990	0.608461
C	3.733528	1.622072	0.312188
C	3.861041	2.818948	-0.577573
C	2.562732	2.595771	0.189786
C	3.648055	0.231367	-0.276125
C	4.427219	1.596515	1.657822
C	4.685349	4.009125	-0.133641
C	3.914503	2.659136	-2.080353
C	1.288891	2.231884	-0.452240
C	-1.045463	2.424116	-0.213663
C	-1.473189	1.084934	0.337633
C	-1.931606	3.491828	0.255766
C	-1.638335	0.012282	-0.521358
C	-1.662532	0.924624	1.706331
C	-2.020414	-1.226175	-0.017436
C	-2.034781	-0.313468	2.197016
C	-2.221836	-1.394004	1.346129
C	-2.149974	-3.524223	-0.551097
C	-1.011017	-4.049554	0.046002
C	-3.240136	-4.333089	-0.829909
C	-0.974466	-5.397141	0.367143
C	-3.186837	-5.682629	-0.513124
C	-2.059240	-6.218021	0.090187
H	2.427400	3.244774	1.047993
H	4.655930	-0.164788	-0.415360
H	3.126979	-0.436752	0.411970
H	3.133606	0.175354	-1.229119
H	4.421378	2.557066	2.169215
H	3.939601	0.877269	2.318065
H	5.468505	1.286827	1.546236
H	5.741983	3.847696	-0.356629
H	4.369497	4.905162	-0.670444
H	4.601406	4.226655	0.929349
H	3.573921	3.574723	-2.567507
H	4.948101	2.491177	-2.389944
H	3.312333	1.845595	-2.469325
H	-1.091054	2.408148	-1.307036
H	-1.468098	0.123255	-1.584660
H	-1.535141	1.761354	2.381317
H	-2.196025	-0.444521	3.258697
H	-2.529295	-2.350381	1.747781
H	-0.160343	-3.412091	0.251822
H	-4.116941	-3.905513	-1.298336
H	-0.087585	-5.808836	0.830678
H	-4.036060	-6.315262	-0.734980
H	-2.022539	-7.269994	0.339098

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	1.351372
O1	C13	1.421112
O2	C12	1.201643
O3	C18	1.358486
O3	C21	1.367423
N4	C15	1.148543
C5	C9	1.514131
C5	C8	1.512441
C5	C7	1.527690
C5	C6	1.496812
C6	C10	1.514292
C6	C11	1.512199
C6	C7	1.524550
C7	H27	1.084453
C7	C12	1.472169
C8	H28	1.091850
C8	H30	1.084432
C8	H29	1.091503
C9	H32	1.091333
C9	H33	1.092078
C9	H31	1.088216
C10	H36	1.088262
C10	H35	1.091239
C10	H34	1.091906
C11	H38	1.091962
C11	H37	1.091611
C11	H39	1.084323
C13	C14	1.510061
C13	H40	1.094440
C13	C15	1.464794
C14	C17	1.391001
C14	C16	1.384096
C16	C18	1.390575
C16	H41	1.082546
C17	C19	1.382828
C17	H42	1.082567
C18	C20	1.388541
C19	H43	1.081823
C19	C20	1.388004
C20	H44	1.081902
C21	C22	1.389145
C21	C23	1.385804
C22	H45	1.082759
C22	C24	1.385806
C23	C25	1.387246
C23	H46	1.082142
C24	C26	1.388266
C24	H47	1.082088
C25	H48	1.081954
C25	C26	1.386400
C26	H49	1.081643

Total SCF energy

	Value	Units
Total Energy	-1132.67549988	Eh
Nuclear Repulsion	2206.99093312	Eh
Electronic Energy	-3339.66643300	Eh
One Electron Energy	-5922.54467048	Eh
Two Electron Energy	2582.87823748	Eh
Potential Energy	-2260.39027083	Eh
Kinetic Energy	1127.71477095	Eh
Virial Ratio	2.00439892
Dispersion correction	-0.023450173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20301	-30.87760	1.32541
y	1.81722	-3.18756	-1.37034
z	1.75173	-1.32004	0.43170
μ [Debye]			4.96849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67549988	Eh
Final Single Point Energy	-1132.69895006
Nuclear Repulsion	2206.99093312	Eh
Dispersion correction	-0.023450173	Eh

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