valifenalate_CONF158_octanol

Title:	valifenalate_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398582
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF158_octanol
Cl	-5.592250	1.184692	-0.211959
O	-0.055506	-2.190786	-2.172653
O	2.870866	1.985567	-0.493237
O	-0.835075	-0.097050	3.439985
O	1.128186	1.504786	-1.849384
O	1.029144	0.190518	2.253655
N	0.660037	-1.438427	-0.172701
N	2.691139	-0.049935	-1.335564
C	2.085108	-1.104261	-2.115893
C	3.106956	-2.242864	-2.323566
C	-0.477997	-1.905690	0.581819
C	0.787160	-1.620934	-1.493597
C	2.681626	-3.203468	-3.426477
C	3.434391	-3.007089	-1.044111
C	-0.140208	-1.895491	2.082419
C	-1.746608	-1.116483	0.324547
C	2.147934	1.183382	-1.269883
C	-2.973321	-1.696687	0.634982
C	-1.729254	0.187102	-0.153138
C	0.093551	-0.498397	2.593875
C	-4.158349	-0.997431	0.478711
C	-2.907977	0.901187	-0.321152
C	2.419544	3.340594	-0.277372
C	-4.114454	0.302434	-0.001855
C	3.647995	4.130738	0.120413
C	1.343690	3.378718	0.790006
C	-0.725209	1.229012	3.962644
H	1.816499	-0.715537	-3.102212
H	4.020029	-1.742562	-2.664031
H	-0.669938	-2.949016	0.316231
H	1.384166	-0.935430	0.317460
H	2.434054	-2.676540	-4.349257
H	1.819392	-3.806835	-3.142621
H	3.498047	-3.891280	-3.651444
H	2.586181	-3.600338	-0.696657
H	3.745159	-2.359004	-0.222174
H	4.257228	-3.699184	-1.227769
H	3.578265	-0.214809	-0.883180
H	-0.951288	-2.377873	2.625231
H	0.766535	-2.482297	2.249756
H	-3.011190	-2.715779	1.002257
H	-0.795209	0.665773	-0.414191
H	-5.102907	-1.465993	0.720730
H	-2.876223	1.914037	-0.700043
H	2.024324	3.736606	-1.215738
H	4.415521	4.096341	-0.653745
H	4.079009	3.760903	1.052592
H	3.377332	5.175959	0.270319
H	0.462512	2.801823	0.509885
H	1.719654	3.005038	1.743330
H	1.021423	4.409866	0.940549
H	0.200420	1.362416	4.522624
H	-0.781007	1.974197	3.168541
H	-1.571368	1.355472	4.632226

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	C24	1.733898
O2	C12	1.223084
O3	C23	1.444433
O3	C17	1.330154
O4	C20	1.318836
O4	C27	1.429575
O5	C17	1.216145
O6	C20	1.210656
N7	C11	1.443176
N7	C12	1.339491
N7	H31	1.008775
N8	H38	1.009370
N8	C17	1.349243
N8	C9	1.444919
C9	C10	1.543929
C9	H28	1.093655
C9	C12	1.529337
C10	C14	1.525863
C10	C13	1.523180
C10	H29	1.095409
C11	C15	1.538183
C11	C16	1.516051
C11	H30	1.093576
C13	H34	1.090981
C13	H32	1.091086
C13	H33	1.089988
C14	H36	1.091866
C14	H37	1.090773
C14	H35	1.091847
C15	C20	1.506022
C15	H39	1.088663
C15	H40	1.092944
C16	C18	1.392060
C16	C19	1.388459
C18	H41	1.083916
C18	C21	1.384800
C19	H42	1.081533
C19	C22	1.388357
C21	H43	1.081810
C21	C24	1.386549
C22	H44	1.081865
C22	C24	1.384212
C23	C26	1.515985
C23	C25	1.513820
C23	H45	1.092499
C25	H48	1.090054
C25	H47	1.091562
C25	H46	1.090688
C26	H50	1.090785
C26	H49	1.089840
C26	H51	1.090773
C27	H52	1.090029
C27	H54	1.086424
C27	H53	1.090419

Solvation input


CPCM Dielectric	-0.04770474Eh
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	-1686.36618848	Eh
Nuclear Repulsion	2869.72092779	Eh
Electronic Energy	-4556.08711627	Eh
One Electron Energy	-8016.19989690	Eh
Two Electron Energy	3460.11278063	Eh
Potential Energy	-3366.67807275	Eh
Kinetic Energy	1680.31188427	Eh
Virial Ratio	2.00360308
Dispersion correction	-0.032846094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.30120	-35.96278	2.33842
y	-2.04462	1.79627	-0.24835
z	2.51380	0.28459	2.79840
μ [Debye]			9.29092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36618848	Eh
Final Single Point Energy	-1686.39903457
CPCM Dielectric	-0.04770474	Eh
Nuclear Repulsion	2869.72092779	Eh
Dispersion correction	-0.032846094	Eh

Report data

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