Fenvalerate_CONF37_water

Title:	Fenvalerate_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412566
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_water
Cl	-0.386794	-3.280782	3.970412
O	2.416179	0.788384	-0.403356
O	1.358207	-0.263909	-2.067073
O	-3.406015	1.018688	-0.424615
N	2.542504	3.856902	0.797827
C	2.953224	-1.480696	-0.710705
C	3.209703	-2.507207	-1.821632
C	2.137024	-2.001896	0.457915
C	4.104334	-1.909473	-2.902836
C	3.857460	-3.758210	-1.241279
C	2.171675	-0.277988	-1.181238
C	0.850415	-2.499384	0.264194
C	2.634556	-1.925840	1.753149
C	1.448965	1.835550	-0.443669
C	0.073037	-2.904344	1.337207
C	1.870574	-2.328083	2.839271
C	0.175297	1.411859	0.250327
C	0.590239	-2.807661	2.619730
C	-1.026662	1.458040	-0.439970
C	0.231550	0.934274	1.555699
C	-2.189521	1.042191	0.198903
C	2.073529	2.958823	0.254204
C	-0.932042	0.497692	2.166914
C	-2.145461	0.555844	1.497546
C	-3.753036	1.987294	-1.333774
C	-4.501317	1.576645	-2.427913
C	-3.440085	3.328331	-1.149673
C	-4.940411	2.519072	-3.346683
C	-3.873745	4.257142	-2.085186
C	-4.623857	3.860885	-3.184566
H	3.918236	-1.139580	-0.323711
H	2.253278	-2.791022	-2.270690
H	3.668668	-1.027199	-3.373001
H	5.072406	-1.620682	-2.487325
H	4.289305	-2.637845	-3.693156
H	4.084477	-4.471008	-2.035056
H	3.212291	-4.264234	-0.522909
H	4.795602	-3.517101	-0.735791
H	0.432540	-2.568278	-0.732484
H	3.631921	-1.540753	1.925219
H	1.245670	2.158884	-1.469148
H	-0.927264	-3.280656	1.171265
H	2.271509	-2.258507	3.841340
H	-1.047128	1.812402	-1.463316
H	1.171099	0.898125	2.092681
H	-0.899580	0.115156	3.178218
H	-3.055797	0.222275	1.978896
H	-4.742531	0.528859	-2.554497
H	-2.870300	3.654768	-0.289035
H	-5.527712	2.197294	-4.196673
H	-3.626926	5.301335	-1.944839
H	-4.961469	4.592401	-3.906267

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	1.732853
O2	C11	1.342398
O2	C14	1.426073
O3	C11	1.202760
O4	C21	1.367181
O4	C25	1.373023
N5	C22	1.149787
C6	C11	1.509545
C6	H31	1.094245
C6	C8	1.517730
C6	C7	1.534166
C7	H32	1.094053
C7	C10	1.523617
C7	C9	1.525337
C8	C12	1.392977
C8	C13	1.389588
C9	H34	1.092343
C9	H35	1.090571
C9	H33	1.090535
C10	H38	1.092594
C10	H36	1.090734
C10	H37	1.090119
C12	H39	1.082928
C12	C15	1.385520
C13	C16	1.387490
C13	H40	1.082884
C14	H41	1.094295
C14	C22	1.462480
C14	C17	1.511084
C15	H42	1.081550
C15	C18	1.386258
C16	H43	1.081541
C16	C18	1.384721
C17	C19	1.386848
C17	C20	1.391132
C19	H44	1.083157
C19	C21	1.390442
C20	C23	1.384967
C20	H45	1.082778
C21	C24	1.387425
C23	C24	1.387019
C23	H46	1.081722
C24	H47	1.082441
C25	C27	1.389321
C25	C26	1.387695
C26	C28	1.387484
C26	H48	1.082619
C27	H49	1.082550
C27	C29	1.387781
C28	C30	1.388146
C28	H50	1.082103
C29	H51	1.082107
C29	C30	1.388641
C30	H52	1.081642

Solvation input


CPCM Dielectric	-0.03662107Eh
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	-1706.64308174	Eh
Nuclear Repulsion	2972.02513439	Eh
Electronic Energy	-4678.66821614	Eh
One Electron Energy	-8238.64911367	Eh
Two Electron Energy	3559.98089754	Eh
Potential Energy	-3407.16423057	Eh
Kinetic Energy	1700.52114883	Eh
Virial Ratio	2.00360003
Dispersion correction	-0.031414643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98995	-11.74358	0.24637
y	-4.52776	3.64038	-0.88738
z	-22.20117	21.39363	-0.80754
μ [Debye]			3.11333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64308174	Eh
Final Single Point Energy	-1706.67449639
CPCM Dielectric	-0.03662107	Eh
Nuclear Repulsion	2972.02513439	Eh
Dispersion correction	-0.031414643	Eh

Report data

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