Fenpropathrin_CONF274_gas

Title:	Fenpropathrin_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419819
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_CONF274_gas
O	0.432202	1.575803	0.679873
O	0.794951	2.847044	-1.122403
O	-2.968285	-2.434032	-0.246372
N	-1.771362	1.913229	3.134034
C	3.416631	1.153283	-1.428973
C	3.833622	2.271267	-0.525901
C	2.562496	1.490327	-0.209453
C	2.919278	1.439045	-2.828050
C	4.139451	-0.176265	-1.376806
C	4.978545	2.074318	0.444908
C	3.764983	3.706818	-0.995056
C	1.210151	2.063436	-0.311007
C	-0.938405	1.955126	0.658539
C	-1.743027	1.018214	-0.209170
C	-1.389020	1.924576	2.051276
C	-1.970276	-0.286132	0.214850
C	-2.209209	1.450926	-1.441088
C	-2.669596	-1.158504	-0.605872
C	-2.919327	0.572236	-2.246770
C	-3.146787	-0.729595	-1.839825
C	-2.148449	-3.119610	0.607133
C	-0.782699	-3.225033	0.375466
C	-2.734056	-3.762074	1.686421
C	-0.004927	-3.979142	1.239459
C	-1.945647	-4.522914	2.536845
C	-0.580446	-4.630321	2.321391
H	2.656862	0.791917	0.614707
H	2.268062	0.632053	-3.168239
H	2.361955	2.363688	-2.928166
H	3.769286	1.483076	-3.511799
H	5.047655	-0.142680	-1.981910
H	4.424765	-0.479505	-0.371545
H	3.503660	-0.964565	-1.783158
H	5.935901	2.240511	-0.052865
H	4.903760	2.792001	1.263255
H	5.005859	1.082236	0.890676
H	2.940252	3.923356	-1.665182
H	3.670484	4.377104	-0.139009
H	4.692527	3.965214	-1.509683
H	-1.049670	2.981134	0.295236
H	-1.617795	-0.613303	1.185939
H	-2.011765	2.460851	-1.773734
H	-3.290487	0.902394	-3.207548
H	-3.697160	-1.420095	-2.465211
H	-0.331590	-2.727179	-0.473468
H	-3.799278	-3.667747	1.850765
H	1.058778	-4.062356	1.059919
H	-2.403570	-5.026252	3.377884
H	0.031808	-5.219629	2.990316

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	1.350864
O1	C13	1.422289
O2	C12	1.201997
O3	C21	1.367706
O3	C18	1.358465
N4	C15	1.148338
C5	C9	1.514229
C5	C8	1.512097
C5	C7	1.526556
C5	C6	1.496432
C6	C10	1.513971
C6	C11	1.511828
C6	C7	1.525047
C7	H27	1.084399
C7	C12	1.472279
C8	H28	1.091351
C8	H30	1.091772
C8	H29	1.084249
C9	H32	1.088075
C9	H33	1.091224
C9	H31	1.091839
C10	H35	1.091033
C10	H34	1.091755
C10	H36	1.087971
C11	H37	1.084499
C11	H39	1.091763
C11	H38	1.091343
C13	C15	1.464139
C13	H40	1.094103
C13	C14	1.509351
C14	C16	1.390235
C14	C17	1.386430
C16	H41	1.083650
C16	C18	1.386963
C17	H42	1.081474
C17	C19	1.387619
C18	C20	1.390796
C19	C20	1.382789
C19	H43	1.081600
C20	H44	1.082039
C21	C22	1.389265
C21	C23	1.385842
C22	C24	1.385674
C22	H45	1.082611
C23	H46	1.081945
C23	C25	1.386971
C24	C26	1.387744
C24	H47	1.081955
C25	H48	1.081845
C25	C26	1.386265
C26	H49	1.081480

Total SCF energy

	Value	Units
Total Energy	-1132.67568848	Eh
Nuclear Repulsion	2250.62612190	Eh
Electronic Energy	-3383.30181038	Eh
One Electron Energy	-6009.79490796	Eh
Two Electron Energy	2626.49309758	Eh
Potential Energy	-2260.40243696	Eh
Kinetic Energy	1127.72674848	Eh
Virial Ratio	2.00438842
Dispersion correction	-0.023881931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.84102	-30.66178	1.17924
y	4.70257	-5.28330	-0.58073
z	-10.70296	9.65344	-1.04952
μ [Debye]			4.27547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67568848	Eh
Final Single Point Energy	-1132.69957041
Nuclear Repulsion	2250.6261219	Eh
Dispersion correction	-0.023881931	Eh

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