Fenpropathrin_CONF683_gas

Title:	Fenpropathrin_CONF683_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419724
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_CONF683_gas
O	0.171536	1.175890	-0.445255
O	1.265637	3.062653	0.017309
O	-3.276478	-2.576597	0.010958
N	-1.113167	2.205401	2.520601
C	3.792092	1.672366	-1.188203
C	3.720595	1.054512	0.173825
C	2.468578	1.100678	-0.702703
C	3.997007	3.162187	-1.348766
C	4.449731	0.915801	-2.323677
C	4.304635	-0.319303	0.422500
C	3.810381	1.913766	1.414299
C	1.298274	1.917281	-0.340246
C	-1.041929	1.800619	-0.065561
C	-2.174868	0.886289	-0.457774
C	-1.060552	2.040262	1.385096
C	-2.165737	-0.432245	-0.016744
C	-3.212820	1.362685	-1.239255
C	-3.202757	-1.277948	-0.377314
C	-4.255898	0.509670	-1.579067
C	-4.255468	-0.805154	-1.157799
C	-2.164941	-3.179460	0.539782
C	-1.073340	-3.469555	-0.267082
C	-2.166941	-3.521070	1.881772
C	0.027015	-4.105629	0.284602
C	-1.062514	-4.164711	2.421245
C	0.037774	-4.452630	1.628470
H	2.193946	0.146118	-1.138387
H	3.536188	3.768689	-0.577611
H	5.067122	3.378888	-1.353480
H	3.593302	3.496349	-2.305830
H	4.113213	1.313217	-3.282350
H	5.534691	1.028978	-2.283240
H	4.228595	-0.149707	-2.323772
H	3.829858	-0.777827	1.291440
H	4.178883	-1.005621	-0.412390
H	5.373561	-0.246433	0.632689
H	3.372996	2.901362	1.312160
H	3.305367	1.423345	2.248169
H	4.857590	2.040236	1.695277
H	-1.153485	2.770701	-0.560245
H	-1.354595	-0.788649	0.605066
H	-3.214768	2.389065	-1.582872
H	-5.073132	0.873782	-2.186897
H	-5.062185	-1.475075	-1.424235
H	-1.087161	-3.199184	-1.315257
H	-3.027574	-3.286172	2.493894
H	0.879779	-4.332767	-0.341294
H	-1.061821	-4.433540	3.469098
H	0.898680	-4.949916	2.053876

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	1.352858
O1	C13	1.416669
O2	C12	1.200328
O3	C21	1.370625
O3	C18	1.357453
N4	C15	1.148656
C5	C8	1.512395
C5	C7	1.521258
C5	C9	1.514655
C5	C6	1.497323
C6	C10	1.513377
C6	C7	1.529045
C6	C11	1.511673
C7	H27	1.084633
C7	C12	1.472354
C8	H29	1.091846
C8	H28	1.083918
C8	H30	1.091152
C9	H31	1.090980
C9	H33	1.088213
C9	H32	1.091596
C10	H34	1.091199
C10	H36	1.091830
C10	H35	1.088066
C11	H37	1.084935
C11	H39	1.091600
C11	H38	1.091280
C13	C14	1.507774
C13	C15	1.470436
C13	H40	1.094631
C14	C16	1.390368
C14	C17	1.383839
C16	H41	1.082415
C16	C18	1.385870
C17	H42	1.082373
C17	C19	1.389647
C18	C20	1.393159
C19	C20	1.380663
C19	H43	1.081622
C20	H44	1.081931
C21	C23	1.384788
C21	C22	1.388084
C22	H45	1.082572
C22	C24	1.385542
C23	C25	1.387467
C23	H46	1.081924
C24	C26	1.387987
C24	H47	1.081917
C25	H48	1.081788
C25	C26	1.386371
C26	H49	1.081399

Total SCF energy

	Value	Units
Total Energy	-1132.67437535	Eh
Nuclear Repulsion	2247.92519642	Eh
Electronic Energy	-3380.59957177	Eh
One Electron Energy	-6004.51084091	Eh
Two Electron Energy	2623.91126913	Eh
Potential Energy	-2260.40460049	Eh
Kinetic Energy	1127.73022513	Eh
Virial Ratio	2.00438416
Dispersion correction	-0.023628296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.41693	-31.74678	0.67016
y	2.74983	-3.80216	-1.05233
z	-5.71575	4.37656	-1.33920
μ [Debye]			4.65222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67437535	Eh
Final Single Point Energy	-1132.69800365
Nuclear Repulsion	2247.92519642	Eh
Dispersion correction	-0.023628296	Eh

Report data

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