Fenvalerate_CONF18_water

Title:	Fenvalerate_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459787
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_CONF18_water
Cl	-2.669268	-3.100946	0.195451
O	2.882777	0.741635	0.758392
O	3.396274	0.247344	-1.359319
O	-2.144624	0.720626	0.241255
N	2.381171	3.448923	2.574183
C	3.152041	-1.537781	0.260841
C	4.046233	-2.482783	-0.554511
C	1.682710	-1.915128	0.241101
C	5.513070	-2.089658	-0.412557
C	3.846206	-3.922566	-0.095448
C	3.196096	-0.111657	-0.228788
C	1.022110	-2.234669	1.421394
C	0.965689	-1.936510	-0.952961
C	2.515213	2.060119	0.364607
C	-0.319186	-2.589284	1.418637
C	-0.375190	-2.286053	-0.973967
C	1.172559	2.065217	-0.327147
C	-1.004559	-2.616301	0.215947
C	0.093698	1.431086	0.280042
C	1.027929	2.678554	-1.561409
C	-1.129112	1.404474	-0.368739
C	2.452380	2.825249	1.610077
C	-0.206595	2.647533	-2.196168
C	-1.286614	2.006236	-1.613037
C	-3.416683	1.237114	0.222335
C	-4.462447	0.338290	0.072695
C	-3.664546	2.592396	0.402710
C	-5.769692	0.802152	0.104086
C	-4.976650	3.042810	0.420747
C	-6.033573	2.154442	0.271969
H	3.490020	-1.554921	1.301485
H	3.761671	-2.414657	-1.608939
H	5.716307	-1.078218	-0.765617
H	5.830238	-2.148076	0.630990
H	6.147091	-2.765558	-0.987714
H	4.063684	-4.030125	0.969773
H	4.517688	-4.589526	-0.637553
H	2.829017	-4.275818	-0.265862
H	1.559821	-2.218166	2.361029
H	1.448762	-1.685069	-1.889027
H	3.279094	2.519000	-0.270491
H	-0.815732	-2.845319	2.344642
H	-0.917394	-2.302457	-1.909468
H	0.194867	0.954953	1.248757
H	1.871790	3.170069	-2.027622
H	-0.325708	3.114343	-3.164530
H	-2.238402	1.973127	-2.127568
H	-4.253488	-0.714909	-0.062615
H	-2.850571	3.294376	0.532077
H	-6.584025	0.098906	-0.010716
H	-5.170250	4.098410	0.558730
H	-7.053766	2.513278	0.288587

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	1.733943
O2	C11	1.341939
O2	C14	1.424279
O3	C11	1.202935
O4	C25	1.373045
O4	C21	1.367847
N5	C22	1.150452
C6	H31	1.094287
C6	C11	1.508478
C6	C8	1.517140
C6	C7	1.535385
C7	H32	1.094274
C7	C9	1.525224
C7	C10	1.524377
C8	C12	1.389817
C8	C13	1.392968
C9	H35	1.090701
C9	H34	1.092245
C9	H33	1.090398
C10	H38	1.090184
C10	H36	1.092502
C10	H37	1.090689
C12	H39	1.082737
C12	C15	1.387384
C13	C16	1.385849
C13	H40	1.082960
C14	C22	1.463068
C14	H41	1.094274
C14	C17	1.510387
C15	H42	1.081479
C15	C18	1.384532
C16	H43	1.081396
C16	C18	1.386025
C17	C20	1.385822
C17	C19	1.390950
C19	C21	1.384518
C19	H44	1.084134
C20	H45	1.082147
C20	C23	1.388499
C21	C24	1.391115
C23	H46	1.081584
C23	C24	1.384827
C24	H47	1.082469
C25	C27	1.389518
C25	C26	1.387047
C26	C28	1.387459
C26	H48	1.082220
C27	C29	1.387377
C27	H49	1.082620
C28	H50	1.082069
C28	C30	1.387986
C29	H51	1.082040
C29	C30	1.388675
C30	H52	1.081588

Solvation input


CPCM Dielectric	-0.03744067Eh
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	-1706.64369213	Eh
Nuclear Repulsion	3026.73114867	Eh
Electronic Energy	-4733.37484080	Eh
One Electron Energy	-8348.72011512	Eh
Two Electron Energy	3615.34527432	Eh
Potential Energy	-3407.17560320	Eh
Kinetic Energy	1700.53191107	Eh
Virial Ratio	2.00359404
Dispersion correction	-0.032222153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44760	-17.19782	0.24978
y	-5.89397	5.37315	-0.52082
z	-5.77163	4.60249	-1.16913
μ [Debye]			3.31460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64369213	Eh
Final Single Point Energy	-1706.67591428
CPCM Dielectric	-0.03744067	Eh
Nuclear Repulsion	3026.73114867	Eh
Dispersion correction	-0.032222153	Eh

Report data

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