valifenalate_CONF230_water

Title:	valifenalate_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398545
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_CONF230_water
Cl	-5.822410	-1.728967	-1.536080
O	1.131622	-1.436333	-0.756370
O	4.986360	0.654558	-1.960059
O	-2.742394	-0.391724	4.077590
O	4.352473	1.936793	-0.212912
O	-1.430955	1.042962	2.986321
N	0.290077	-0.319692	1.016476
N	2.886167	0.573838	-1.294708
C	1.731085	0.884740	-0.494123
C	0.734180	1.834949	-1.196926
C	-0.594247	-1.380736	1.441584
C	1.033112	-0.409236	-0.094954
C	0.111269	1.223776	-2.445660
C	1.397783	3.168651	-1.514418
C	-0.886857	-1.293847	2.944169
C	-1.883566	-1.440190	0.647105
C	4.093710	1.126572	-1.087499
C	-2.446257	-0.317051	0.051283
C	-2.559079	-2.653234	0.552852
C	-1.703017	-0.089128	3.322186
C	-3.657491	-0.399082	-0.622409
C	-3.768778	-2.753078	-0.114745
C	6.342845	1.147945	-1.905978
C	-4.310174	-1.617884	-0.697588
C	6.452290	2.455659	-2.663254
C	7.212159	0.061054	-2.500041
C	-3.577711	0.682830	4.519600
H	2.076426	1.384439	0.412454
H	-0.065722	2.026963	-0.474670
H	-0.067815	-2.325775	1.297575
H	0.202643	0.581367	1.465061
H	-0.549114	1.947173	-2.925518
H	-0.488868	0.339354	-2.228171
H	0.869280	0.943877	-3.180292
H	1.836636	3.623942	-0.625766
H	0.660754	3.867557	-1.912150
H	2.183068	3.064939	-2.265555
H	2.775241	-0.079082	-2.056286
H	-1.391595	-2.208989	3.249562
H	0.056309	-1.248302	3.496095
H	-1.947360	0.642733	0.095397
H	-2.134231	-3.541532	1.005249
H	-4.081085	0.484203	-1.080810
H	-4.276701	-3.705535	-0.181520
H	6.625490	1.298697	-0.862106
H	5.820612	3.233047	-2.233335
H	6.178232	2.327478	-3.711659
H	7.481808	2.812809	-2.628400
H	6.961450	-0.130493	-3.544557
H	8.256478	0.369627	-2.459026
H	7.121233	-0.872177	-1.943589
H	-4.358547	0.224412	5.118938
H	-3.022193	1.391624	5.132829
H	-4.029647	1.204270	3.676420

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	1.732705
O2	C12	1.225603
O3	C23	1.444440
O3	C17	1.334534
O4	C20	1.320039
O4	C27	1.431011
O5	C17	1.219967
O6	C20	1.211797
N7	H31	1.010337
N7	C12	1.339924
N7	C11	1.445185
N8	C9	1.439379
N8	C17	1.344102
N8	H38	1.009262
C9	C12	1.523442
C9	H28	1.091257
C9	C10	1.546172
C10	C14	1.523132
C10	H29	1.094699
C10	C13	1.523446
C11	C16	1.515610
C11	H30	1.091315
C11	C15	1.533275
C13	H33	1.090719
C13	H32	1.090721
C13	H34	1.092066
C14	H35	1.090681
C14	H37	1.091621
C14	H36	1.090813
C15	H39	1.088811
C15	H40	1.093736
C15	C20	1.503450
C16	C19	1.391645
C16	C18	1.390348
C18	H41	1.082603
C18	C21	1.388408
C19	C22	1.385289
C19	H42	1.083620
C21	C24	1.384603
C21	H43	1.081552
C22	H44	1.081489
C22	C24	1.386175
C23	C25	1.515111
C23	H45	1.091917
C23	C26	1.513258
C25	H47	1.091188
C25	H48	1.090265
C25	H46	1.090036
C26	H51	1.090333
C26	H49	1.091127
C26	H50	1.089726
C27	H53	1.089513
C27	H54	1.089540
C27	H52	1.085844

Solvation input


CPCM Dielectric	-0.05403403Eh
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	-1686.35941625	Eh
Nuclear Repulsion	2708.72772461	Eh
Electronic Energy	-4395.08714086	Eh
One Electron Energy	-7693.43515207	Eh
Two Electron Energy	3298.34801121	Eh
Potential Energy	-3366.67221776	Eh
Kinetic Energy	1680.31280151	Eh
Virial Ratio	2.00359851
Dispersion correction	-0.029384637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.60338	-38.35796	-0.75459
y	19.41144	-19.45682	-0.04538
z	-5.21683	6.67757	1.46074
μ [Debye]			4.18063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35941625	Eh
Final Single Point Energy	-1686.38880089
CPCM Dielectric	-0.05403403	Eh
Nuclear Repulsion	2708.72772461	Eh
Dispersion correction	-0.029384637	Eh

Report data

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