Fenvalerate_CONF23_water

Title:	Fenvalerate_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419387
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_CONF23_water
Cl	-2.579681	-2.381211	-1.553866
O	2.782275	0.626987	0.802048
O	3.976254	-0.001438	-0.991105
O	-2.246245	2.414366	0.988667
N	2.944416	3.616660	2.216179
C	3.048243	-1.678826	0.487507
C	4.071560	-2.731038	0.044807
C	1.638056	-1.909176	-0.025860
C	5.435445	-2.448619	0.665493
C	3.595109	-4.121839	0.445492
C	3.369295	-0.284267	0.007550
C	1.386543	-2.036021	-1.389903
C	0.564383	-1.931723	0.855954
C	2.531285	1.928387	0.267006
C	0.093827	-2.184969	-1.866260
C	-0.735589	-2.087572	0.397256
C	1.118259	1.962073	-0.258380
C	-0.958710	-2.203537	-0.964649
C	0.045286	2.166182	0.599403
C	0.896826	1.669367	-1.598697
C	-1.249487	2.109045	0.105222
C	2.757143	2.867853	1.363886
C	-0.404280	1.591242	-2.072895
C	-1.484255	1.814540	-1.232813
C	-3.485768	1.831890	0.879018
C	-3.638181	0.474436	0.632580
C	-4.588854	2.643820	1.096508
C	-4.913668	-0.069202	0.601545
C	-5.858924	2.083740	1.078424
C	-6.027801	0.728680	0.828238
H	3.011487	-1.669518	1.581120
H	4.168733	-2.699325	-1.044344
H	6.162237	-3.196920	0.347178
H	5.834184	-1.472912	0.385772
H	5.380487	-2.485680	1.755820
H	3.433893	-4.186069	1.524191
H	4.341207	-4.871215	0.178674
H	2.663384	-4.399341	-0.048022
H	2.200933	-2.014343	-2.103447
H	0.738048	-1.831740	1.919953
H	3.242133	2.177761	-0.525599
H	-0.085705	-2.277908	-2.928714
H	-1.558550	-2.116171	1.098864
H	0.199468	2.385088	1.649868
H	1.730834	1.503040	-2.267719
H	-0.583321	1.365936	-3.115546
H	-2.491168	1.771968	-1.627148
H	-2.773024	-0.156017	0.476434
H	-4.454117	3.700920	1.287689
H	-5.031229	-1.127608	0.408857
H	-6.719446	2.715637	1.254515
H	-7.019715	0.297644	0.809052

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	1.733866
O2	C14	1.429303
O2	C11	1.343951
O3	C11	1.202374
O4	C21	1.366463
O4	C25	1.373943
N5	C22	1.149864
C6	H31	1.094270
C6	C11	1.509380
C6	C7	1.533072
C6	C8	1.518300
C7	H32	1.093937
C7	C10	1.523772
C7	C9	1.524859
C8	C12	1.392825
C8	C13	1.389560
C9	H35	1.092340
C9	H33	1.090645
C9	H34	1.090523
C10	H37	1.090605
C10	H36	1.092569
C10	H38	1.090264
C12	H39	1.082980
C12	C15	1.385719
C13	H40	1.082705
C13	C16	1.387307
C14	C22	1.461764
C14	H41	1.093488
C14	C17	1.507915
C15	H42	1.081516
C15	C18	1.386031
C16	C18	1.384925
C16	H43	1.081821
C17	C20	1.389661
C17	C19	1.388785
C19	C21	1.387053
C19	H44	1.084052
C20	H45	1.082046
C20	C23	1.387027
C21	C24	1.390031
C23	H46	1.081637
C23	C24	1.386343
C24	H47	1.082214
C25	C27	1.386842
C25	C26	1.388036
C26	H48	1.081827
C26	C28	1.386857
C27	H49	1.082666
C27	C29	1.388198
C28	C30	1.388992
C28	H50	1.082207
C29	H51	1.082035
C29	C30	1.388272
C30	H52	1.081690

Solvation input


CPCM Dielectric	-0.03559509Eh
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	-1706.64186299	Eh
Nuclear Repulsion	3032.45137830	Eh
Electronic Energy	-4739.09324129	Eh
One Electron Energy	-8359.21472052	Eh
Two Electron Energy	3620.12147923	Eh
Potential Energy	-3407.16605534	Eh
Kinetic Energy	1700.52419235	Eh
Virial Ratio	2.00359752
Dispersion correction	-0.033342658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12843	-15.76626	-0.63784
y	-14.10084	12.33919	-1.76166
z	3.01171	-3.98231	-0.97060
μ [Debye]			5.36334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64186299	Eh
Final Single Point Energy	-1706.67520565
CPCM Dielectric	-0.03559509	Eh
Nuclear Repulsion	3032.4513783	Eh
Dispersion correction	-0.033342658	Eh

Report data

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