Fenpropathrin_CONF16_gas

Title:	Fenpropathrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419849
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_CONF16_gas
O	-0.010796	2.242163	0.397573
O	1.010940	1.718347	-1.526881
O	-2.190554	-2.205142	0.878003
N	-2.239010	4.685864	0.659862
C	2.889677	0.148074	0.503125
C	3.622502	1.410754	0.173886
C	2.160238	1.493075	0.580480
C	2.541563	-0.844036	-0.581940
C	3.119502	-0.555085	1.823183
C	4.605388	1.989238	1.170415
C	4.061572	1.702853	-1.243698
C	1.053941	1.817878	-0.332235
C	-1.224069	2.469343	-0.282054
C	-2.186051	1.306241	-0.114657
C	-1.786039	3.708812	0.261802
C	-1.725536	0.070729	0.308990
C	-3.531542	1.475826	-0.423504
C	-2.612937	-0.992938	0.416170
C	-4.406873	0.411004	-0.298895
C	-3.954422	-0.832692	0.115821
C	-1.140031	-2.824791	0.265982
C	-0.924781	-2.750393	-1.105067
C	-0.306426	-3.593474	1.067716
C	0.125976	-3.459981	-1.666984
C	0.737082	-4.300133	0.490435
C	0.959502	-4.237938	-0.877477
H	1.983485	1.846392	1.590492
H	3.377164	-1.531113	-0.728935
H	1.682011	-1.447281	-0.285064
H	2.307130	-0.398565	-1.543241
H	3.256279	0.123937	2.662200
H	2.267662	-1.195532	2.058709
H	4.002758	-1.194343	1.765774
H	5.572812	1.490230	1.087557
H	4.763952	3.049709	0.968613
H	4.277957	1.905370	2.204771
H	3.402227	1.313580	-2.011073
H	4.137227	2.780184	-1.399055
H	5.054679	1.279671	-1.406985
H	-1.037923	2.627488	-1.350903
H	-0.689814	-0.084342	0.579711
H	-3.903738	2.440751	-0.744391
H	-5.454404	0.549207	-0.529736
H	-4.632257	-1.669764	0.215642
H	-1.571573	-2.151989	-1.733549
H	-0.488660	-3.641965	2.133318
H	0.289309	-3.402883	-2.734995
H	1.381878	-4.900878	1.118253
H	1.775808	-4.789027	-1.323994

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	1.409090
O1	C12	1.358787
O2	C12	1.199556
O3	C21	1.364600
O3	C18	1.364234
N4	C15	1.148157
C5	C9	1.513210
C5	C8	1.510904
C5	C7	1.532022
C5	C6	1.496593
C6	C7	1.519971
C6	C11	1.512498
C6	C10	1.514523
C7	H27	1.084527
C7	C12	1.470523
C8	H28	1.091747
C8	H29	1.091270
C8	H30	1.085128
C9	H31	1.087993
C9	H33	1.091828
C9	H32	1.091456
C10	H35	1.091084
C10	H34	1.091688
C10	H36	1.088181
C11	H37	1.084036
C11	H38	1.091101
C11	H39	1.091791
C13	C15	1.465562
C13	C14	1.518630
C13	H40	1.096402
C14	C16	1.384933
C14	C17	1.390860
C16	H41	1.081692
C16	C18	1.389372
C17	H42	1.082857
C17	C19	1.384044
C18	C20	1.384005
C19	H43	1.081531
C19	C20	1.386896
C20	H44	1.081718
C21	C23	1.388722
C21	C22	1.389836
C22	C24	1.386851
C22	H45	1.082320
C23	H46	1.082159
C23	C25	1.386192
C24	C26	1.386832
C24	H47	1.081936
C25	C26	1.387271
C25	H48	1.082041
C26	H49	1.081403

Total SCF energy

	Value	Units
Total Energy	-1132.67413107	Eh
Nuclear Repulsion	2322.75805157	Eh
Electronic Energy	-3455.43218264	Eh
One Electron Energy	-6153.75040377	Eh
Two Electron Energy	2698.31822114	Eh
Potential Energy	-2260.39250511	Eh
Kinetic Energy	1127.71837404	Eh
Virial Ratio	2.00439450
Dispersion correction	-0.027517596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35470	-28.43608	0.91862
y	-7.13180	5.66735	-1.46445
z	0.00918	-0.21329	-0.20411
μ [Debye]			4.42458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67413107	Eh
Final Single Point Energy	-1132.70164866
Nuclear Repulsion	2322.75805157	Eh
Dispersion correction	-0.027517596	Eh

Report data

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