Fenvalerate_CONF37_gas

Title:	Fenvalerate_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412658
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF37_gas
Cl	-0.666514	-2.987232	3.836965
O	2.508732	0.882840	-0.363637
O	1.486030	0.011417	-2.153705
O	-3.185764	0.755327	-0.384236
N	2.735877	3.922355	0.930096
C	2.877657	-1.402517	-0.768560
C	3.036477	-2.428193	-1.898191
C	2.004124	-1.867601	0.381314
C	3.985662	-1.906373	-2.973211
C	3.542988	-3.755745	-1.345430
C	2.229319	-0.113094	-1.223322
C	0.663285	-2.178157	0.172443
C	2.506213	-1.933149	1.674338
C	1.569151	1.954606	-0.329158
C	-0.157377	-2.539621	1.226496
C	1.698092	-2.296152	2.740662
C	0.311079	1.503851	0.373433
C	0.365911	-2.590200	2.507970
C	-0.869902	1.403093	-0.343379
C	0.366719	1.102267	1.703582
C	-2.010970	0.913975	0.283113
C	2.233572	3.047114	0.381930
C	-0.770617	0.600203	2.309391
C	-1.963382	0.508611	1.607702
C	-3.575831	1.701445	-1.291055
C	-4.068398	1.261520	-2.509583
C	-3.532768	3.057687	-0.992933
C	-4.526790	2.187587	-3.434618
C	-3.985655	3.972295	-1.930282
C	-4.483167	3.544081	-3.152651
H	3.869328	-1.168507	-0.366031
H	2.056527	-2.594655	-2.354834
H	3.626824	-0.988004	-3.435187
H	4.977317	-1.712725	-2.558100
H	4.105449	-2.641892	-3.768947
H	3.657054	-4.483569	-2.148841
H	2.864496	-4.182896	-0.607692
H	4.519451	-3.638571	-0.869852
H	0.237125	-2.116134	-0.820844
H	3.544684	-1.688849	1.859841
H	1.336456	2.304411	-1.339739
H	-1.201626	-2.758908	1.055089
H	2.099746	-2.339348	3.743541
H	-0.899129	1.686803	-1.388027
H	1.292594	1.169901	2.259740
H	-0.733379	0.273098	3.339576
H	-2.856012	0.119459	2.079645
H	-4.094370	0.201488	-2.723589
H	-3.155774	3.396989	-0.036668
H	-4.913206	1.843855	-4.384678
H	-3.954474	5.028364	-1.698354
H	-4.836888	4.263299	-3.878527

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.729093
O2	C14	1.425722
O2	C11	1.344996
O3	C11	1.197328
O4	C21	1.360391
O4	C25	1.367338
N5	C22	1.148409
C6	H31	1.095537
C6	C11	1.513196
C6	C8	1.517094
C6	C7	1.534047
C7	H32	1.093862
C7	C10	1.524629
C7	C9	1.526079
C8	C12	1.392092
C8	C13	1.388633
C9	H34	1.092335
C9	H35	1.090199
C9	H33	1.088847
C10	H38	1.092421
C10	H36	1.090050
C10	H37	1.089526
C12	H39	1.082626
C12	C15	1.383897
C13	C16	1.386318
C13	H40	1.082828
C14	C22	1.463105
C14	H41	1.094433
C14	C17	1.509821
C15	H42	1.080705
C15	C18	1.385122
C16	H43	1.081184
C16	C18	1.383949
C17	C19	1.385167
C17	C20	1.390562
C19	H44	1.082883
C19	C21	1.390599
C20	C23	1.382970
C20	H45	1.082188
C21	C24	1.386045
C23	C24	1.386883
C23	H46	1.081511
C24	H47	1.082108
C25	C26	1.385989
C25	C27	1.389289
C26	C28	1.386872
C26	H48	1.081731
C27	H49	1.082448
C27	C29	1.385726
C28	C30	1.386176
C28	H50	1.081704
C29	C30	1.387469
C29	H51	1.081686
C30	H52	1.081337

Total SCF energy

	Value	Units
Total Energy	-1706.62949443	Eh
Nuclear Repulsion	3017.33786473	Eh
Electronic Energy	-4723.96735916	Eh
One Electron Energy	-8328.87517543	Eh
Two Electron Energy	3604.90781627	Eh
Potential Energy	-3407.25784796	Eh
Kinetic Energy	1700.62835353	Eh
Virial Ratio	2.00352878
Dispersion correction	-0.032932638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.35465	-11.58159	-0.22694
y	-5.82704	4.91608	-0.91096
z	-22.22611	21.61020	-0.61591
μ [Debye]			2.85395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62949443	Eh
Final Single Point Energy	-1706.66242707
Nuclear Repulsion	3017.33786473	Eh
Dispersion correction	-0.032932638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License