valifenalate_CONF287_octanol

Title:	valifenalate_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398573
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_CONF287_octanol
Cl	-7.047055	-1.099571	-0.987048
O	1.199133	-1.700258	0.533993
O	4.351011	1.382370	-0.081209
O	0.566881	-0.033053	3.202968
O	2.428313	2.175120	-0.962535
O	0.898728	1.725095	1.869959
N	-0.421511	-0.329660	-0.249972
N	2.933414	-0.042386	-0.978709
C	1.667993	-0.512327	-1.487818
C	1.868907	-1.710302	-2.427881
C	-1.343834	-0.515187	0.854196
C	0.789354	-0.905764	-0.301654
C	2.728529	-1.318267	-3.623152
C	0.526969	-2.265247	-2.892979
C	-1.242740	0.646141	1.861952
C	-2.764418	-0.664115	0.363581
C	3.170293	1.253404	-0.686098
C	-3.386572	0.345762	-0.366118
C	-3.489027	-1.811325	0.663111
C	0.178811	0.858811	2.304351
C	-4.699160	0.216339	-0.789385
C	-4.806748	-1.955989	0.252955
C	4.824675	2.698692	0.269190
C	-5.400979	-0.936610	-0.471487
C	6.335194	2.602871	0.307043
C	4.243784	3.132082	1.600132
C	1.929268	0.013851	3.626324
H	1.205463	0.296824	-2.057597
H	2.388338	-2.494454	-1.865134
H	-1.060154	-1.439081	1.357708
H	-0.643331	0.375459	-0.938175
H	2.880640	-2.176778	-4.278966
H	3.713458	-0.957276	-3.326612
H	2.248687	-0.533559	-4.213022
H	-0.069762	-1.498750	-3.392972
H	-0.068798	-2.672076	-2.074380
H	0.680528	-3.076872	-3.605304
H	3.570760	-0.736959	-0.615964
H	-1.597674	1.569196	1.402425
H	-1.882329	0.423993	2.718006
H	-2.854074	1.257943	-0.611395
H	-3.025696	-2.609527	1.230219
H	-5.168395	1.009707	-1.355411
H	-5.356836	-2.854211	0.499911
H	4.528954	3.404105	-0.510959
H	6.758009	3.580011	0.541132
H	6.741729	2.289116	-0.655259
H	6.674740	1.901475	1.071416
H	3.160725	3.235384	1.563117
H	4.498473	2.424602	2.391588
H	4.654053	4.103958	1.877415
H	2.614184	-0.127722	2.788319
H	2.159947	0.955688	4.126505
H	2.051000	-0.804985	4.331763

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	1.732607
O2	C12	1.223702
O3	C17	1.332898
O3	C23	1.442165
O4	C20	1.324210
O4	C27	1.427420
O5	C17	1.215118
O6	C20	1.207239
N7	C11	1.450616
N7	H31	1.009961
N7	C12	1.341924
N8	C17	1.349372
N8	C9	1.442680
N8	H38	1.010062
C9	H28	1.092386
C9	C10	1.535978
C9	C12	1.527673
C10	C13	1.523586
C10	H29	1.096078
C10	C14	1.524821
C11	C16	1.510279
C11	C15	1.540933
C11	H30	1.089761
C13	H33	1.090108
C13	H32	1.090995
C13	H34	1.092686
C14	H36	1.091124
C14	H37	1.090744
C14	H35	1.092519
C15	C20	1.503912
C15	H39	1.090492
C15	H40	1.091445
C16	C18	1.392619
C16	C19	1.389556
C18	H41	1.084338
C18	C21	1.385205
C19	H42	1.083242
C19	C22	1.387640
C21	H43	1.081665
C21	C24	1.386687
C22	H44	1.081844
C22	C24	1.384579
C23	C25	1.514028
C23	H45	1.092562
C23	C26	1.515476
C25	H46	1.090125
C25	H47	1.090751
C25	H48	1.091565
C26	H50	1.091695
C26	H49	1.088604
C26	H51	1.090756
C27	H52	1.091515
C27	H53	1.091078
C27	H54	1.087637

Solvation input


CPCM Dielectric	-0.04948678Eh
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	-1686.36632962	Eh
Nuclear Repulsion	2766.63287239	Eh
Electronic Energy	-4452.99920202	Eh
One Electron Energy	-7809.97042096	Eh
Two Electron Energy	3356.97121894	Eh
Potential Energy	-3366.67578127	Eh
Kinetic Energy	1680.30945165	Eh
Virial Ratio	2.00360462
Dispersion correction	-0.030347111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.67188	-46.49915	0.17272
y	5.61695	-6.07942	-0.46247
z	-2.34567	2.45400	0.10833
μ [Debye]			1.28466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36632962	Eh
Final Single Point Energy	-1686.39667673
CPCM Dielectric	-0.04948678	Eh
Nuclear Repulsion	2766.63287239	Eh
Dispersion correction	-0.030347111	Eh

Report data

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