Fenvalerate_CONF1_octanol

Title:	Fenvalerate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412644
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_CONF1_octanol
Cl	-3.082020	-2.505988	0.774527
O	2.997241	0.671594	0.566153
O	2.973036	0.151556	-1.605110
O	-1.924930	1.386548	0.807882
N	3.501869	3.377764	2.388263
C	2.835229	-1.614767	0.047558
C	3.522907	-2.638401	-0.868199
C	1.345964	-1.844139	0.222818
C	5.021513	-2.366498	-0.950589
C	3.273780	-4.051137	-0.352729
C	2.965252	-0.196724	-0.456159
C	0.487004	-1.853999	-0.873460
C	0.807170	-2.022481	1.491596
C	2.839749	2.044240	0.241204
C	-0.874204	-2.054872	-0.711197
C	-0.554215	-2.218731	1.672011
C	1.415439	2.379845	-0.141847
C	-1.385902	-2.236917	0.564873
C	0.361472	1.716311	0.471876
C	1.172504	3.365190	-1.087177
C	-0.942148	2.046000	0.133828
C	3.218058	2.773704	1.453277
C	-0.137603	3.699630	-1.398453
C	-1.201371	3.050693	-0.791910
C	-3.094057	1.027214	0.194725
C	-4.228502	1.007778	0.993801
C	-3.156486	0.627468	-1.134039
C	-5.432834	0.574514	0.461080
C	-4.371220	0.206525	-1.655660
C	-5.511944	0.174686	-0.865808
H	3.303180	-1.671040	1.035073
H	3.097576	-2.556693	-1.873088
H	5.486109	-2.426869	0.036640
H	5.509817	-3.105038	-1.587906
H	5.250998	-1.384600	-1.366255
H	3.797042	-4.780236	-0.972654
H	2.216425	-4.317146	-0.362477
H	3.637112	-4.169375	0.670970
H	0.873108	-1.709671	-1.874997
H	1.455403	-2.012653	2.359112
H	3.529503	2.349712	-0.552499
H	-1.526665	-2.069776	-1.573444
H	-0.954840	-2.359376	2.666917
H	0.532306	0.947718	1.215965
H	1.996426	3.871018	-1.574584
H	-0.335633	4.476113	-2.125383
H	-2.217362	3.329038	-1.040803
H	-4.162605	1.318567	2.029194
H	-2.274028	0.630638	-1.760862
H	-6.314089	0.555346	1.089350
H	-4.418923	-0.107489	-2.690606
H	-6.453644	-0.159680	-1.280919

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	1.730078
O2	C14	1.419349
O2	C11	1.341686
O3	C11	1.200603
O4	C25	1.368189
O4	C21	1.362015
N5	C22	1.148754
C6	H31	1.094226
C6	C11	1.510458
C6	C8	1.516983
C6	C7	1.536014
C7	H32	1.094251
C7	C9	1.525300
C7	C10	1.524335
C8	C13	1.389929
C8	C12	1.392744
C9	H34	1.090896
C9	H33	1.092756
C9	H35	1.090672
C10	H37	1.090346
C10	H38	1.092680
C10	H36	1.090732
C12	C15	1.385484
C12	H39	1.083044
C13	H40	1.082999
C13	C16	1.387239
C14	C17	1.512620
C14	C22	1.464362
C14	H41	1.095006
C15	C18	1.386842
C15	H42	1.081387
C16	C18	1.384842
C16	H43	1.081721
C17	C20	1.386929
C17	C19	1.388445
C19	H44	1.083323
C19	C21	1.386505
C20	H45	1.082716
C20	C23	1.387488
C21	C24	1.390538
C23	H46	1.081928
C23	C24	1.385863
C24	H47	1.082433
C25	C27	1.388995
C25	C26	1.387756
C26	H48	1.083038
C26	C28	1.386335
C27	H49	1.082427
C27	C29	1.387393
C28	H50	1.082451
C28	C30	1.388075
C29	H51	1.082587
C29	C30	1.387851
C30	H52	1.082089

Solvation input


CPCM Dielectric	-0.03233742Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65700523	Eh
Nuclear Repulsion	3071.77600073	Eh
Electronic Energy	-4778.43300596	Eh
One Electron Energy	-8438.53009639	Eh
Two Electron Energy	3660.09709043	Eh
Potential Energy	-3407.20914768	Eh
Kinetic Energy	1700.55214244	Eh
Virial Ratio	2.00358993
Dispersion correction	-0.033934159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63228	-15.77522	-0.14294
y	-10.87263	9.97662	-0.89601
z	-10.31954	8.96177	-1.35776
μ [Debye]			4.15083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65700523	Eh
Final Single Point Energy	-1706.69093939
CPCM Dielectric	-0.03233742	Eh
Nuclear Repulsion	3071.77600073	Eh
Dispersion correction	-0.033934159	Eh

Report data

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