Fenpropathrin_CONF688_water

Title:	Fenpropathrin_CONF688_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419532
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_CONF688_water
O	0.293948	1.813435	-0.110868
O	1.107402	3.732128	0.664741
O	-2.701127	-2.334218	-0.412226
N	-1.508062	2.446697	2.691627
C	3.206403	0.806911	0.438842
C	3.015232	0.952798	-1.038557
C	2.640128	2.114212	-0.125291
C	2.331596	-0.123891	1.247436
C	4.590250	0.903683	1.042442
C	4.215037	1.211476	-1.927096
C	1.990850	0.117825	-1.776385
C	1.304667	2.637095	0.186814
C	-1.031871	2.262534	0.123964
C	-1.954770	1.254402	-0.511343
C	-1.278355	2.370540	1.566915
C	-1.895268	-0.075580	-0.107357
C	-2.813953	1.653525	-1.522314
C	-2.689024	-1.011947	-0.751418
C	-3.621250	0.706505	-2.140081
C	-3.557071	-0.624043	-1.767490
C	-1.593454	-2.903924	0.174183
C	-0.337846	-2.810774	-0.412396
C	-1.784958	-3.626732	1.340625
C	0.737715	-3.444582	0.192156
C	-0.702536	-4.269359	1.926674
C	0.560921	-4.175601	1.360508
H	3.357512	2.927955	-0.120936
H	1.328759	-0.270431	0.857137
H	2.803138	-1.107373	1.301480
H	2.234794	0.244496	2.270451
H	4.522550	1.171483	2.098391
H	5.100002	-0.059963	0.979858
H	5.222091	1.646692	0.560111
H	3.887913	1.619610	-2.885257
H	4.926644	1.917701	-1.503958
H	4.747797	0.280859	-2.132286
H	1.164479	-0.243124	-1.173328
H	1.572610	0.673072	-2.617546
H	2.492092	-0.760406	-2.188483
H	-1.198989	3.251155	-0.313797
H	-1.231100	-0.371237	0.696696
H	-2.848921	2.689791	-1.831945
H	-4.294236	1.006197	-2.931885
H	-4.174672	-1.364527	-2.259555
H	-0.195902	-2.252722	-1.329574
H	-2.771234	-3.690626	1.782094
H	1.718122	-3.369639	-0.259704
H	-0.850926	-4.838470	2.834796
H	1.403007	-4.672045	1.823744

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	1.419377
O1	C12	1.337379
O2	C12	1.210960
O3	C21	1.376728
O3	C18	1.365137
N4	C15	1.150453
C5	C9	1.512855
C5	C7	1.532302
C5	C6	1.496842
C5	C8	1.511788
C6	C7	1.524349
C6	C10	1.515239
C6	C11	1.513581
C7	H27	1.084821
C7	C12	1.467744
C8	H28	1.086043
C8	H29	1.092021
C8	H30	1.091622
C9	H31	1.091480
C9	H33	1.088085
C9	H32	1.091960
C10	H34	1.091630
C10	H35	1.088202
C10	H36	1.091780
C11	H39	1.091951
C11	H37	1.084828
C11	H38	1.091227
C13	H40	1.094045
C13	C15	1.467831
C13	C14	1.507212
C14	C17	1.385481
C14	C16	1.391257
C16	H41	1.083990
C16	C18	1.386235
C17	H42	1.082100
C17	C19	1.389320
C18	C20	1.391538
C19	H43	1.081517
C19	C20	1.383221
C20	H44	1.082532
C21	C23	1.385537
C21	C22	1.388994
C22	C24	1.387093
C22	H45	1.082952
C23	H46	1.082459
C23	C25	1.388546
C24	H47	1.082124
C24	C26	1.389493
C25	H48	1.081939
C25	C26	1.387681
C26	H49	1.081736

Solvation input


CPCM Dielectric	-0.03798213Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68246832	Eh
Nuclear Repulsion	2331.88337670	Eh
Electronic Energy	-3464.56584501	Eh
One Electron Energy	-6172.04914876	Eh
Two Electron Energy	2707.48330375	Eh
Potential Energy	-2260.34155472	Eh
Kinetic Energy	1127.65908641	Eh
Virial Ratio	2.00445470
Dispersion correction	-0.028186089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.90028	-25.83267	1.06761
y	-5.60355	4.06857	-1.53498
z	-6.16937	3.85867	-2.31071
μ [Debye]			7.55530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68246832	Eh
Final Single Point Energy	-1132.71065441
CPCM Dielectric	-0.03798213	Eh
Nuclear Repulsion	2331.8833767	Eh
Dispersion correction	-0.028186089	Eh

Report data

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