valifenalate_CONF138_octanol

Title:	valifenalate_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398584
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_CONF138_octanol
Cl	-6.877630	-0.887280	-0.889402
O	0.851830	-2.435018	-0.215007
O	3.953842	1.195909	0.240649
O	0.421944	1.583199	3.338852
O	1.972442	1.789165	-0.660098
O	1.368105	-0.060074	2.164283
N	-0.187949	-0.429895	-0.375007
N	2.881340	-0.263750	-1.017611
C	1.759024	-0.812302	-1.752045
C	2.209651	-1.909496	-2.716773
C	-1.085506	-0.585190	0.747569
C	0.751123	-1.325048	-0.716887
C	3.295450	-1.404819	-3.660072
C	1.016850	-2.425229	-3.515085
C	-0.928246	0.574591	1.730183
C	-2.529529	-0.678929	0.302788
C	2.860495	0.974846	-0.485459
C	-3.053373	0.206688	-0.634678
C	-3.373969	-1.628811	0.864028
C	0.417188	0.641199	2.405232
C	-4.386850	0.147242	-1.006713
C	-4.712476	-1.702725	0.505203
C	4.097890	2.465422	0.908267
C	-5.207714	-0.809629	-0.430026
C	4.633700	3.508759	-0.052028
C	5.030475	2.219874	2.074873
C	1.612318	1.762248	4.103597
H	1.313579	-0.006466	-2.341697
H	2.617985	-2.738501	-2.129267
H	-0.822941	-1.515765	1.251828
H	-0.136854	0.484353	-0.800185
H	3.575259	-2.188525	-4.365792
H	4.203184	-1.107996	-3.134672
H	2.950946	-0.546291	-4.241596
H	0.234228	-2.845267	-2.882354
H	1.330177	-3.213747	-4.200644
H	0.570310	-1.628177	-4.114233
H	3.595228	-0.907396	-0.706754
H	-1.110428	1.528949	1.223927
H	-1.696251	0.500248	2.504225
H	-2.425526	0.962108	-1.092173
H	-2.986394	-2.330003	1.593633
H	-4.778752	0.842112	-1.737287
H	-5.354442	-2.451268	0.950010
H	3.122037	2.779278	1.287645
H	3.955789	3.684767	-0.886928
H	5.605609	3.214444	-0.452182
H	4.761752	4.457787	0.470123
H	5.137755	3.135075	2.657381
H	4.644051	1.446263	2.739739
H	6.024776	1.919796	1.739097
H	2.424871	2.151615	3.489674
H	1.367838	2.491792	4.871293
H	1.930360	0.835428	4.581521

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	1.733688
O2	C12	1.222317
O3	C17	1.330981
O3	C23	1.441571
O4	C20	1.326285
O4	C27	1.426143
O5	C17	1.217478
O6	C20	1.205854
N7	C11	1.445649
N7	H31	1.009572
N7	C12	1.341655
N8	C9	1.449102
N8	H38	1.010222
N8	C17	1.348236
C9	C10	1.528921
C9	C12	1.533077
C9	H28	1.093381
C10	C13	1.524294
C10	H29	1.095057
C10	C14	1.525142
C11	C16	1.513876
C11	C15	1.528186
C11	H30	1.090499
C13	H33	1.090014
C13	H32	1.091114
C13	H34	1.092668
C14	H36	1.090837
C14	H37	1.092551
C14	H35	1.090540
C15	C20	1.506758
C15	H40	1.092932
C15	H39	1.095575
C16	C18	1.391967
C16	C19	1.389369
C18	H41	1.083583
C18	C21	1.385678
C19	H42	1.083609
C19	C22	1.387739
C21	H43	1.081744
C21	C24	1.386358
C22	C24	1.384751
C22	H44	1.081800
C23	H45	1.093034
C23	C25	1.515853
C23	C26	1.513598
C25	H48	1.090731
C25	H47	1.091491
C25	H46	1.089771
C26	H50	1.090800
C26	H49	1.090146
C26	H51	1.091525
C27	H53	1.086905
C27	H52	1.090298
C27	H54	1.090210

Solvation input


CPCM Dielectric	-0.04673171Eh
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	-1686.36608369	Eh
Nuclear Repulsion	2775.86232212	Eh
Electronic Energy	-4462.22840581	Eh
One Electron Energy	-7828.34166248	Eh
Two Electron Energy	3366.11325667	Eh
Potential Energy	-3366.67762020	Eh
Kinetic Energy	1680.31153652	Eh
Virial Ratio	2.00360323
Dispersion correction	-0.030250015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.93523	-46.11646	0.81877
y	10.12341	-8.29436	1.82905
z	-2.66871	3.36342	0.69471
μ [Debye]			5.39102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36608369	Eh
Final Single Point Energy	-1686.3963337
CPCM Dielectric	-0.04673171	Eh
Nuclear Repulsion	2775.86232212	Eh
Dispersion correction	-0.030250015	Eh

Report data

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