Fenpropathrin_CONF625_gas

Title:	Fenpropathrin_CONF625_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459448
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF625_gas
O	0.733198	1.922525	0.178679
O	1.181852	2.835982	-1.817035
O	-2.813967	-2.203920	1.326060
N	-1.858199	3.059294	1.906553
C	4.179396	2.327002	-1.142017
C	3.904847	3.593386	-0.393079
C	2.951010	2.407467	-0.244796
C	4.048899	2.277136	-2.648209
C	5.273836	1.393268	-0.668742
C	4.716577	3.942580	0.836221
C	3.470005	4.841837	-1.126152
C	1.569649	2.432382	-0.752992
C	-0.660566	1.911684	-0.112308
C	-1.131586	0.500628	-0.371290
C	-1.328672	2.546142	1.025856
C	-1.769934	-0.247509	0.603065
C	-0.871057	-0.054330	-1.621687
C	-2.158292	-1.555367	0.329150
C	-1.253809	-1.357856	-1.878472
C	-1.899624	-2.118067	-0.913389
C	-2.933659	-3.567199	1.275576
C	-4.191015	-4.119845	1.094813
C	-1.818777	-4.376171	1.446307
C	-4.333079	-5.500250	1.090310
C	-1.972042	-5.753184	1.433770
C	-3.226844	-6.319378	1.254628
H	3.038499	1.880781	0.698998
H	3.813246	1.262368	-2.973226
H	3.288224	2.930855	-3.059337
H	5.005018	2.549485	-3.099491
H	5.110615	0.391197	-1.068453
H	6.248039	1.734420	-1.024185
H	5.331046	1.300663	0.413835
H	4.962479	3.082216	1.454618
H	5.653847	4.424595	0.551809
H	4.164868	4.643046	1.464750
H	2.838036	4.660037	-1.989058
H	2.917328	5.499221	-0.452647
H	4.350546	5.390417	-1.465905
H	-0.862874	2.525960	-0.994887
H	-1.987434	0.168392	1.579391
H	-0.377792	0.531209	-2.386775
H	-1.059585	-1.793422	-2.849469
H	-2.203519	-3.131433	-1.138637
H	-5.048015	-3.471753	0.967425
H	-0.843588	-3.930001	1.593904
H	-5.314401	-5.934543	0.952967
H	-1.105841	-6.386642	1.570290
H	-3.341551	-7.394735	1.248178

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	1.423857
O1	C12	1.351893
O2	C12	1.202276
O3	C18	1.358072
O3	C21	1.369454
N4	C15	1.148630
C5	C8	1.512657
C5	C9	1.514479
C5	C7	1.523290
C5	C6	1.496668
C6	C10	1.513942
C6	C11	1.511659
C6	C7	1.529116
C7	C12	1.472088
C7	H27	1.084343
C8	H30	1.091784
C8	H28	1.091294
C8	H29	1.083975
C9	H33	1.088036
C9	H32	1.091694
C9	H31	1.091126
C10	H35	1.091652
C10	H34	1.087708
C10	H36	1.090910
C11	H38	1.091428
C11	H39	1.091661
C11	H37	1.084916
C13	C14	1.509970
C13	C15	1.464350
C13	H40	1.094171
C14	C16	1.384401
C14	C17	1.392604
C16	H41	1.083279
C16	C18	1.391526
C17	C19	1.382613
C17	H42	1.082371
C18	C20	1.388324
C19	H43	1.081793
C19	C20	1.387942
C20	H44	1.081665
C21	C23	1.388001
C21	C22	1.385293
C22	C24	1.387703
C22	H45	1.081989
C23	H46	1.082518
C23	C25	1.385573
C24	C26	1.386264
C24	H47	1.081881
C25	C26	1.388235
C25	H48	1.081763
C26	H49	1.081477

Total SCF energy

	Value	Units
Total Energy	-1132.67552415	Eh
Nuclear Repulsion	2163.09646612	Eh
Electronic Energy	-3295.77199027	Eh
One Electron Energy	-5834.75816392	Eh
Two Electron Energy	2538.98617365	Eh
Potential Energy	-2260.38740586	Eh
Kinetic Energy	1127.71188171	Eh
Virial Ratio	2.00440152
Dispersion correction	-0.022947387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.33963	-31.17763	1.16199
y	9.49905	-10.88102	-1.38197
z	-8.99799	8.18602	-0.81198
μ [Debye]			5.03211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67552415	Eh
Final Single Point Energy	-1132.69847153
Nuclear Repulsion	2163.09646612	Eh
Dispersion correction	-0.022947387	Eh

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