Fenvalerate_CONF5_octanol

Title:	Fenvalerate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459758
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF5_octanol
Cl	-2.964410	-2.794877	-1.920898
O	2.340364	0.689574	1.003686
O	3.385287	0.111300	-0.885397
O	-2.324846	1.722706	-0.806504
N	2.124451	3.411471	2.844774
C	2.415091	-1.604413	0.523353
C	3.468459	-2.655916	0.138264
C	1.055133	-1.861027	-0.096291
C	4.787865	-2.383515	0.852606
C	2.963869	-4.051186	0.487486
C	2.803214	-0.204480	0.116267
C	0.877431	-1.832331	-1.477256
C	-0.039074	-2.152476	0.710177
C	2.377833	2.055740	0.625693
C	-0.357582	-2.106989	-2.042547
C	-1.281181	-2.434769	0.160675
C	1.238745	2.421937	-0.299822
C	-1.426596	-2.415239	-1.216354
C	-0.009544	1.840257	-0.106519
C	1.437353	3.375109	-1.286491
C	-1.073803	2.249155	-0.897688
C	2.248006	2.803873	1.877943
C	0.365983	3.760720	-2.080504
C	-0.888950	3.210898	-1.885735
C	-2.832903	1.202568	0.351911
C	-2.552774	1.716896	1.612504
C	-3.727245	0.150707	0.202828
C	-3.154638	1.143776	2.724497
C	-4.331412	-0.401539	1.321555
C	-4.040892	0.084416	2.589171
H	2.297688	-1.623178	1.610735
H	3.635534	-2.607321	-0.942193
H	5.533174	-3.131528	0.578249
H	5.209163	-1.407576	0.607046
H	4.662105	-2.428627	1.937090
H	2.716088	-4.127646	1.549315
H	3.730664	-4.797700	0.275846
H	2.075978	-4.328045	-0.081624
H	1.705805	-1.603108	-2.135633
H	0.075803	-2.173357	1.786927
H	3.339085	2.325613	0.176797
H	-0.478122	-2.085840	-3.117321
H	-2.117841	-2.671912	0.803377
H	-0.148080	1.083783	0.655360
H	2.415501	3.815268	-1.433523
H	0.507871	4.502707	-2.855047
H	-1.726934	3.517699	-2.499047
H	-1.878834	2.554022	1.741922
H	-3.949688	-0.227927	-0.786537
H	-2.928806	1.539954	3.706191
H	-5.027860	-1.220896	1.197271
H	-4.505359	-0.353125	3.463018

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	1.733603
O2	C14	1.417989
O2	C11	1.342041
O3	C11	1.200773
O4	C25	1.367695
O4	C21	1.360357
N5	C22	1.148566
C6	C11	1.508698
C6	H31	1.093863
C6	C7	1.537380
C6	C8	1.516343
C7	C10	1.524252
C7	H32	1.094378
C7	C9	1.524900
C8	C12	1.392647
C8	C13	1.390188
C9	H35	1.092683
C9	H33	1.091000
C9	H34	1.090985
C10	H36	1.093034
C10	H38	1.090361
C10	H37	1.090894
C12	H39	1.082685
C12	C15	1.385730
C13	H40	1.083062
C13	C16	1.387253
C14	H41	1.094689
C14	C22	1.464475
C14	C17	1.512680
C15	H42	1.081719
C15	C18	1.385786
C16	C18	1.384823
C16	H43	1.081343
C17	C20	1.386181
C17	C19	1.390663
C19	C21	1.387730
C19	H44	1.082545
C20	H45	1.082650
C20	C23	1.388159
C21	C24	1.391171
C23	H46	1.081940
C23	C24	1.383870
C24	H47	1.082818
C25	C27	1.388699
C25	C26	1.390000
C26	H48	1.082462
C26	C28	1.388249
C27	H49	1.082445
C27	C29	1.386197
C28	H50	1.082442
C28	C30	1.387805
C29	C30	1.388310
C29	H51	1.082512
C30	H52	1.082026

Solvation input


CPCM Dielectric	-0.03061054Eh
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	-1706.65671567	Eh
Nuclear Repulsion	3068.48069398	Eh
Electronic Energy	-4775.13740965	Eh
One Electron Energy	-8431.59039193	Eh
Two Electron Energy	3656.45298228	Eh
Potential Energy	-3407.19876903	Eh
Kinetic Energy	1700.54205335	Eh
Virial Ratio	2.00359571
Dispersion correction	-0.032999197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.33027	-17.87092	0.45935
y	-10.52345	9.58324	-0.94021
z	8.34767	-8.57065	-0.22298
μ [Debye]			2.71951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65671567	Eh
Final Single Point Energy	-1706.68971487
CPCM Dielectric	-0.03061054	Eh
Nuclear Repulsion	3068.48069398	Eh
Dispersion correction	-0.032999197	Eh

Report data

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