Fenvalerate_CONF39_water

Title:	Fenvalerate_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459799
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_CONF39_water
Cl	-0.178544	-3.113967	4.095922
O	2.379049	0.778100	-0.520910
O	1.251166	-0.321237	-2.107015
O	-3.439871	0.975701	-0.354836
N	2.527165	3.844049	0.672613
C	2.925849	-1.491303	-0.805157
C	3.133270	-2.542710	-1.902141
C	2.177308	-1.981309	0.421213
C	3.944493	-1.958284	-3.053615
C	3.843761	-3.763489	-1.331233
C	2.107146	-0.307490	-1.262139
C	2.702116	-1.774335	1.691550
C	0.917545	-2.564289	0.305032
C	1.403436	1.818535	-0.535448
C	1.991336	-2.132186	2.827828
C	0.194255	-2.929160	1.429159
C	0.156306	1.394441	0.205007
C	0.737118	-2.700911	2.684073
C	-1.068126	1.427514	-0.444841
C	0.257416	0.928215	1.511750
C	-2.205792	1.005478	0.233651
C	2.045798	2.947008	0.137711
C	-0.881757	0.484181	2.162569
C	-2.116664	0.525605	1.532101
C	-3.807892	1.960753	-1.239193
C	-4.514049	1.566231	-2.366204
C	-3.547006	3.303595	-0.995766
C	-4.965778	2.528577	-3.258519
C	-3.992815	4.253004	-1.903981
C	-4.702371	3.873198	-3.036135
H	3.907015	-1.131552	-0.480742
H	2.157800	-2.858063	-2.283917
H	4.095963	-2.705572	-3.833386
H	3.459887	-1.100224	-3.520433
H	4.929699	-1.636392	-2.708698
H	4.021043	-4.500694	-2.115218
H	3.263647	-4.252956	-0.548605
H	4.813288	-3.491071	-0.907556
H	3.677029	-1.316440	1.803081
H	0.477509	-2.732563	-0.670112
H	1.163464	2.133584	-1.555404
H	2.410899	-1.957442	3.809317
H	-0.785471	-3.374816	1.323216
H	-1.126342	1.775902	-1.468802
H	1.213055	0.906477	2.020086
H	-0.813114	0.108800	3.174739
H	-3.007860	0.185067	2.043547
H	-4.712719	0.516123	-2.539613
H	-3.007949	3.613476	-0.109316
H	-5.519928	2.220408	-4.135470
H	-3.788471	5.299135	-1.717186
H	-5.050025	4.620253	-3.736854

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	1.732735
O2	C11	1.342333
O2	C14	1.426372
O3	C11	1.202791
O4	C21	1.367536
O4	C25	1.373992
N5	C22	1.150007
C6	C11	1.510139
C6	H31	1.094236
C6	C8	1.518026
C6	C7	1.533576
C7	C9	1.524968
C7	H32	1.093957
C7	C10	1.523494
C8	C13	1.392970
C8	C12	1.389970
C9	H35	1.092343
C9	H33	1.090608
C9	H34	1.090426
C10	H38	1.092564
C10	H36	1.090657
C10	H37	1.090237
C12	C15	1.387225
C12	H39	1.082849
C13	H40	1.082984
C13	C16	1.385619
C14	H41	1.094145
C14	C22	1.462608
C14	C17	1.511113
C15	H42	1.081614
C15	C18	1.384621
C16	H43	1.081525
C16	C18	1.386220
C17	C19	1.386589
C17	C20	1.391103
C19	H44	1.083171
C19	C21	1.390234
C20	C23	1.385080
C20	H45	1.082647
C21	C24	1.387153
C23	H46	1.081717
C23	C24	1.387156
C24	H47	1.082485
C25	C27	1.389440
C25	C26	1.387249
C26	C28	1.387946
C26	H48	1.082713
C27	H49	1.082775
C27	C29	1.387436
C28	C30	1.388108
C28	H50	1.082171
C29	H51	1.082146
C29	C30	1.389063
C30	H52	1.081648

Solvation input


CPCM Dielectric	-0.03680932Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64301542	Eh
Nuclear Repulsion	2975.41668831	Eh
Electronic Energy	-4682.05970374	Eh
One Electron Energy	-8245.47092580	Eh
Two Electron Energy	3563.41122206	Eh
Potential Energy	-3407.16530767	Eh
Kinetic Energy	1700.52229225	Eh
Virial Ratio	2.00359932
Dispersion correction	-0.031546403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08687	-10.85607	0.23080
y	-5.00112	4.13330	-0.86781
z	-22.78566	21.94866	-0.83700
μ [Debye]			3.12024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64301542	Eh
Final Single Point Energy	-1706.67456183
CPCM Dielectric	-0.03680932	Eh
Nuclear Repulsion	2975.41668831	Eh
Dispersion correction	-0.031546403	Eh

Report data

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