valifenalate_CONF435_octanol

Title:	valifenalate_CONF435_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398566
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_CONF435_octanol
Cl	-7.004996	-1.611787	-1.136353
O	1.043999	-1.700845	0.436237
O	4.719068	0.976704	-0.167587
O	0.559232	1.544146	2.154654
O	3.111745	2.267126	-1.090478
O	0.302630	-0.063256	3.681443
N	-0.574599	-0.179540	0.007290
N	2.823419	0.034344	-0.754779
C	1.483723	-0.084785	-1.274153
C	1.448709	-0.909978	-2.575414
C	-1.489661	-0.592069	1.051278
C	0.630003	-0.733968	-0.188559
C	2.277689	-0.225166	-3.655085
C	0.021472	-1.132912	-3.064079
C	-1.514132	0.443020	2.191760
C	-2.874422	-0.834299	0.499534
C	3.514558	1.187219	-0.701946
C	-3.580881	0.173897	-0.151016
C	-3.468014	-2.083006	0.636262
C	-0.136145	0.603935	2.777078
C	-4.849125	-0.057174	-0.658772
C	-4.738945	-2.331458	0.138450
C	5.636254	2.080933	-0.041568
C	-5.418362	-1.312949	-0.507793
C	7.018973	1.466755	0.019149
C	5.315448	2.899908	1.193584
C	1.921878	1.728966	2.539017
H	1.113204	0.919575	-1.491515
H	1.895044	-1.887163	-2.358952
H	-1.113745	-1.533314	1.452313
H	-0.801620	0.659784	-0.506006
H	3.318688	-0.092800	-3.359078
H	1.870366	0.758301	-3.900957
H	2.276821	-0.820006	-4.569762
H	0.029103	-1.665318	-4.016028
H	-0.498469	-0.185293	-3.225216
H	-0.575112	-1.728748	-2.372347
H	3.261603	-0.807071	-0.409157
H	-1.889313	1.398000	1.819250
H	-2.189718	0.090763	2.971324
H	-3.149343	1.161258	-0.270045
H	-2.934720	-2.881668	1.137305
H	-5.385723	0.734701	-1.163863
H	-5.186106	-3.309678	0.253422
H	5.562252	2.710253	-0.931932
H	7.230452	0.868650	-0.868179
H	7.140158	0.833509	0.900001
H	7.768813	2.256199	0.070807
H	4.347925	3.395121	1.118152
H	5.320036	2.278671	2.091339
H	6.068000	3.678855	1.323115
H	2.297435	2.530014	1.909258
H	2.005829	2.027708	3.584387
H	2.511244	0.826902	2.373352

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	1.732570
O2	C12	1.223362
O3	C17	1.334429
O3	C23	1.440983
O4	C20	1.324748
O4	C27	1.427830
O5	C17	1.216312
O6	C20	1.206459
N7	C11	1.448251
N7	H31	1.009691
N7	C12	1.340453
N8	C17	1.345208
N8	C9	1.441779
N8	H38	1.009673
C9	H28	1.092369
C9	C10	1.541249
C9	C12	1.526038
C10	H29	1.095884
C10	C13	1.523767
C10	C14	1.524959
C11	C15	1.540359
C11	C16	1.510185
C11	H30	1.089993
C13	H34	1.091086
C13	H32	1.090330
C13	H33	1.092507
C14	H35	1.090743
C14	H37	1.090608
C14	H36	1.092834
C15	C20	1.505769
C15	H39	1.091564
C15	H40	1.090056
C16	C19	1.389358
C16	C18	1.392393
C18	H41	1.084101
C18	C21	1.385515
C19	C22	1.387376
C19	H42	1.083193
C21	H43	1.081721
C21	C24	1.387010
C22	H44	1.081705
C22	C24	1.384413
C23	C26	1.516324
C23	C25	1.514204
C23	H45	1.092826
C25	H48	1.090023
C25	H46	1.090781
C25	H47	1.091598
C26	H51	1.090812
C26	H50	1.091751
C26	H49	1.089508
C27	H52	1.085964
C27	H53	1.090455
C27	H54	1.090191

Solvation input


CPCM Dielectric	-0.04885475Eh
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	-1686.36615820	Eh
Nuclear Repulsion	2744.90008219	Eh
Electronic Energy	-4431.26624039	Eh
One Electron Energy	-7764.78967698	Eh
Two Electron Energy	3333.52343659	Eh
Potential Energy	-3366.68708327	Eh
Kinetic Energy	1680.32092507	Eh
Virial Ratio	2.00359767
Dispersion correction	-0.030833244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.72601	-47.59961	0.12640
y	13.36964	-12.20133	1.16831
z	-6.30227	5.43247	-0.86980
μ [Debye]			3.71614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3661582	Eh
Final Single Point Energy	-1686.39699145
CPCM Dielectric	-0.04885475	Eh
Nuclear Repulsion	2744.90008219	Eh
Dispersion correction	-0.030833244	Eh

Report data

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