Fenpropathrin_CONF691_gas

Title:	Fenpropathrin_CONF691_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419723
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_CONF691_gas
O	0.380039	1.881797	0.549005
O	0.396509	3.484702	-1.003932
O	-2.608834	-2.380215	-0.768782
N	-1.549371	1.471519	3.198467
C	3.401942	1.698449	0.374669
C	2.999892	0.955377	-0.864020
C	2.414714	2.338923	-0.589952
C	2.999359	1.205071	1.747536
C	4.761475	2.366178	0.436039
C	3.948064	0.862318	-2.040540
C	2.135530	-0.282027	-0.777530
C	0.983075	2.635762	-0.388347
C	-1.024878	2.045311	0.703804
C	-1.779646	1.152773	-0.250968
C	-1.309147	1.720046	2.103368
C	-1.833013	-0.217709	-0.021052
C	-2.369431	1.702726	-1.378670
C	-2.477364	-1.039044	-0.934994
C	-3.024237	0.871864	-2.276694
C	-3.075998	-0.493365	-2.065587
C	-1.702145	-3.080949	-0.022735
C	-2.191925	-3.934206	0.953232
C	-0.337623	-2.995036	-0.267995
C	-1.307658	-4.709918	1.688207
C	0.535977	-3.764702	0.483292
C	0.057541	-4.624677	1.461788
H	2.843182	3.118150	-1.211042
H	2.863032	2.045107	2.430054
H	2.091184	0.613950	1.778099
H	3.803925	0.586983	2.150791
H	5.049167	2.856435	-0.491821
H	4.768520	3.128887	1.216390
H	5.537029	1.638019	0.681542
H	4.520007	1.772114	-2.209135
H	4.659055	0.046096	-1.897260
H	3.392547	0.658091	-2.957247
H	2.772690	-1.165193	-0.691529
H	1.443415	-0.297628	0.057863
H	1.545962	-0.391229	-1.690446
H	-1.310357	3.088349	0.539085
H	-1.390278	-0.638118	0.874266
H	-2.308910	2.766800	-1.561249
H	-3.491139	1.292333	-3.157056
H	-3.582456	-1.145595	-2.764819
H	-3.258190	-3.990248	1.128070
H	0.039476	-2.337468	-1.040742
H	-1.691341	-5.377892	2.447748
H	1.599155	-3.695230	0.294325
H	0.744622	-5.225943	2.041459

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	1.422846
O1	C12	1.345639
O2	C12	1.201542
O3	C21	1.367369
O3	C18	1.357811
N4	C15	1.148353
C5	C6	1.499383
C5	C9	1.515902
C5	C8	1.513360
C5	C7	1.521617
C6	C7	1.527006
C6	C11	1.511877
C6	C10	1.513899
C7	H27	1.084681
C7	C12	1.475923
C8	H28	1.090906
C8	H29	1.084039
C8	H30	1.091776
C9	H32	1.091202
C9	H33	1.091774
C9	H31	1.088137
C10	H36	1.091173
C10	H35	1.091905
C10	H34	1.087783
C11	H38	1.084965
C11	H39	1.092214
C11	H37	1.092406
C13	C15	1.464713
C13	H40	1.093873
C13	C14	1.509268
C14	C16	1.390658
C14	C17	1.386364
C16	H41	1.083675
C16	C18	1.387469
C17	H42	1.081319
C17	C19	1.387642
C18	C20	1.390816
C19	C20	1.382424
C19	H43	1.081586
C20	H44	1.082049
C21	C23	1.389048
C21	C22	1.385801
C22	H45	1.081957
C22	C24	1.387028
C23	H46	1.082468
C23	C25	1.385639
C24	H47	1.081806
C24	C26	1.386470
C25	H48	1.082073
C25	C26	1.387772
C26	H49	1.081490

Total SCF energy

	Value	Units
Total Energy	-1132.67098175	Eh
Nuclear Repulsion	2315.57988053	Eh
Electronic Energy	-3448.25086228	Eh
One Electron Energy	-6139.42936918	Eh
Two Electron Energy	2691.17850690	Eh
Potential Energy	-2260.39946769	Eh
Kinetic Energy	1127.72848594	Eh
Virial Ratio	2.00438270
Dispersion correction	-0.027278949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.61490	-27.59419	1.02070
y	-0.59940	-0.03096	-0.63036
z	-3.66071	2.75074	-0.90997
μ [Debye]			3.82726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67098175	Eh
Final Single Point Energy	-1132.6982607
Nuclear Repulsion	2315.57988053	Eh
Dispersion correction	-0.027278949	Eh

Report data

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