Fenpropathrin_CONF367_gas

Title:	Fenpropathrin_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412984
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_CONF367_gas
O	0.585437	1.356382	0.572338
O	0.710835	3.075237	-0.852830
O	-2.332111	-2.910790	-0.842526
N	-1.502056	0.985128	3.121810
C	3.534809	1.939617	-1.564532
C	3.817685	2.791612	-0.367030
C	2.671914	1.785772	-0.316502
C	2.972511	2.548364	-2.829161
C	4.430938	0.762471	-1.889025
C	5.004191	2.480461	0.520177
C	3.537529	4.277141	-0.392931
C	1.253863	2.177281	-0.266525
C	-0.823675	1.528921	0.657789
C	-1.527118	0.629289	-0.328265
C	-1.190160	1.218785	2.041492
C	-1.606854	-0.736230	-0.076394
C	-2.033113	1.162253	-1.502743
C	-2.214850	-1.568179	-1.004623
C	-2.629983	0.316508	-2.428847
C	-2.727165	-1.040347	-2.186750
C	-2.104209	-3.456033	0.395154
C	-3.002851	-3.245432	1.431279
C	-0.979115	-4.242045	0.579577
C	-2.763830	-3.828429	2.665332
C	-0.755095	-4.828475	1.817102
C	-1.640619	-4.619115	2.862979
H	2.878064	0.898397	0.271625
H	3.795972	2.867979	-3.470894
H	2.398056	1.803802	-3.382801
H	2.323029	3.401813	-2.670848
H	5.317102	1.093820	-2.433774
H	4.768190	0.215356	-1.011093
H	3.900058	0.052909	-2.525508
H	5.176698	1.415460	0.659971
H	5.916342	2.911791	0.103442
H	4.857540	2.914856	1.510201
H	4.402767	4.804350	-0.799288
H	2.669193	4.561105	-0.977635
H	3.378913	4.646486	0.621695
H	-1.096288	2.571017	0.466997
H	-1.204779	-1.140776	0.844369
H	-1.954346	2.222795	-1.700033
H	-3.029940	0.722504	-3.348213
H	-3.198745	-1.700760	-2.902543
H	-3.878282	-2.628580	1.273808
H	-0.290713	-4.394159	-0.241252
H	-3.459475	-3.660596	3.476465
H	0.121527	-5.445224	1.963890
H	-1.458457	-5.071017	3.828509

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	1.350689
O1	C13	1.422205
O2	C12	1.202064
O3	C18	1.357435
O3	C21	1.371525
N4	C15	1.148461
C5	C7	1.525069
C5	C9	1.514601
C5	C8	1.511965
C5	C6	1.496638
C6	C10	1.513852
C6	C11	1.511937
C6	C7	1.525470
C7	C12	1.471953
C7	H27	1.084355
C8	H28	1.091816
C8	H30	1.084096
C8	H29	1.091278
C9	H31	1.091710
C9	H32	1.088043
C9	H33	1.091065
C10	H36	1.091033
C10	H35	1.091665
C10	H34	1.087901
C11	H37	1.091656
C11	H39	1.091348
C11	H38	1.084676
C13	C14	1.508798
C13	C15	1.464626
C13	H40	1.093930
C14	C16	1.390841
C14	C17	1.385453
C16	H41	1.083110
C16	C18	1.386870
C17	C19	1.388959
C17	H42	1.081608
C18	C20	1.392299
C19	H43	1.081680
C19	C20	1.381706
C20	H44	1.082078
C21	C22	1.387611
C21	C23	1.384797
C22	C24	1.385606
C22	H45	1.082443
C23	H46	1.082033
C23	C25	1.387643
C24	C26	1.387751
C24	H47	1.081678
C25	C26	1.386306
C25	H48	1.081847
C26	H49	1.081502

Total SCF energy

	Value	Units
Total Energy	-1132.67593863	Eh
Nuclear Repulsion	2230.79021282	Eh
Electronic Energy	-3363.46615145	Eh
One Electron Energy	-5970.36925566	Eh
Two Electron Energy	2606.90310421	Eh
Potential Energy	-2260.40755430	Eh
Kinetic Energy	1127.73161567	Eh
Virial Ratio	2.00438431
Dispersion correction	-0.023751378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.71014	-28.77438	0.93576
y	12.04191	-12.33253	-0.29062
z	-9.11711	8.21971	-0.89740
μ [Debye]			3.37728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67593863	Eh
Final Single Point Energy	-1132.69969001
Nuclear Repulsion	2230.79021282	Eh
Dispersion correction	-0.023751378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License