Fenpropathrin_CONF498_gas

Title:	Fenpropathrin_CONF498_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412950
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_CONF498_gas
O	0.689257	1.375556	0.529010
O	0.684195	3.105553	-0.888462
O	-2.440169	-2.791377	-0.783777
N	-1.169926	0.926044	3.239774
C	3.511775	2.103730	-1.754838
C	3.815769	2.913301	-0.532819
C	2.706790	1.864866	-0.483762
C	2.882033	2.748105	-2.969344
C	4.433436	0.974132	-2.166023
C	5.045371	2.609827	0.295818
C	3.482081	4.387210	-0.483289
C	1.283611	2.215470	-0.346553
C	-0.704223	1.556381	0.746715
C	-1.519965	0.708845	-0.198384
C	-0.948610	1.196761	2.145838
C	-1.590191	-0.666788	-0.005786
C	-2.157830	1.305504	-1.275060
C	-2.328304	-1.442646	-0.887599
C	-2.883086	0.516150	-2.156896
C	-2.976399	-0.849800	-1.967343
C	-2.206963	-3.411089	0.414962
C	-1.244611	-4.406867	0.455573
C	-2.947999	-3.092586	1.545503
C	-1.026823	-5.096511	1.639534
C	-2.712068	-3.779887	2.725089
C	-1.753756	-4.782848	2.777452
H	2.966885	0.961657	0.057345
H	3.669733	3.128645	-3.622641
H	2.316839	2.007677	-3.537884
H	2.206437	3.566848	-2.749285
H	5.280557	1.359478	-2.736925
H	4.830822	0.406223	-1.327166
H	3.899190	0.269990	-2.806033
H	5.274097	1.548440	0.364442
H	5.920914	3.110883	-0.121891
H	4.912054	2.976826	1.314752
H	2.580195	4.663068	-1.019239
H	3.355032	4.708802	0.552040
H	4.309659	4.962492	-0.902770
H	-0.978066	2.608320	0.622774
H	-1.082637	-1.124177	0.835177
H	-2.082908	2.373531	-1.429362
H	-3.387233	0.972426	-2.998314
H	-3.548497	-1.467637	-2.646981
H	-0.679840	-4.641302	-0.437158
H	-3.700427	-2.314982	1.505308
H	-0.278798	-5.877819	1.671117
H	-3.284343	-3.529341	3.608240
H	-1.576980	-5.317003	3.701072

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	1.351045
O1	C13	1.421928
O2	C12	1.202170
O3	C18	1.357339
O3	C21	1.369454
N4	C15	1.148462
C5	C7	1.523381
C5	C9	1.514769
C5	C8	1.512223
C5	C6	1.497046
C6	C10	1.513492
C6	C11	1.512021
C6	C7	1.526911
C7	C12	1.472137
C7	H27	1.084543
C8	H28	1.091824
C8	H30	1.084065
C8	H29	1.091291
C9	H31	1.091803
C9	H32	1.088172
C9	H33	1.091260
C10	H35	1.091839
C10	H36	1.091187
C10	H34	1.087919
C11	H38	1.091544
C11	H39	1.091695
C11	H37	1.084776
C13	C14	1.508961
C13	H40	1.094042
C13	C15	1.465127
C14	C16	1.390824
C14	C17	1.386400
C16	H41	1.083529
C16	C18	1.387213
C17	C19	1.388060
C17	H42	1.081713
C18	C20	1.391884
C19	H43	1.081821
C19	C20	1.382193
C20	H44	1.082094
C21	C23	1.388777
C21	C22	1.385404
C22	H45	1.082079
C22	C24	1.387373
C23	C25	1.385449
C23	H46	1.082789
C24	C26	1.386244
C24	H47	1.082119
C25	C26	1.388177
C25	H48	1.081771
C26	H49	1.081501

Total SCF energy

	Value	Units
Total Energy	-1132.67612689	Eh
Nuclear Repulsion	2221.48889650	Eh
Electronic Energy	-3354.16502338	Eh
One Electron Energy	-5951.75793792	Eh
Two Electron Energy	2597.59291454	Eh
Potential Energy	-2260.39501410	Eh
Kinetic Energy	1127.71888722	Eh
Virial Ratio	2.00439581
Dispersion correction	-0.023597797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01108	-28.19218	0.81889
y	12.80554	-12.97852	-0.17298
z	-10.43113	9.46469	-0.96644
μ [Debye]			3.24965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67612689	Eh
Final Single Point Energy	-1132.69972468
Nuclear Repulsion	2221.4888965	Eh
Dispersion correction	-0.023597797	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License