valifenalate_CONF409_octanol

Title:	valifenalate_CONF409_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398568
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_CONF409_octanol
Cl	-5.163826	2.061195	0.297096
O	0.313418	-2.250817	-2.439897
O	2.562680	2.248998	-0.736630
O	-0.989973	-1.209977	3.559522
O	1.142341	1.390514	-2.269470
O	0.861102	-0.599334	2.478941
N	0.604677	-1.424378	-0.356214
N	2.697775	0.102225	-1.248476
C	2.359615	-1.082088	-2.002889
C	3.466501	-2.143849	-1.833795
C	-0.634502	-1.914279	0.194333
C	0.982792	-1.629078	-1.626863
C	3.329396	-3.267820	-2.852634
C	3.569317	-2.710179	-0.421264
C	-0.429153	-2.433924	1.628020
C	-1.751767	-0.890308	0.164343
C	2.058852	1.268901	-1.480665
C	-1.504728	0.477194	0.177050
C	-3.072032	-1.328419	0.190773
C	-0.103219	-1.322762	2.588829
C	-2.548640	1.390959	0.219253
C	-4.126055	-0.430863	0.232849
C	2.035787	3.585387	-0.883134
C	-3.852585	0.928058	0.247642
C	3.098578	4.506764	-0.323794
C	0.712645	3.729764	-0.157658
C	-0.799332	-0.160645	4.510160
H	2.305618	-0.834630	-3.066827
H	4.399027	-1.614252	-2.056479
H	-0.943413	-2.774387	-0.401657
H	1.212914	-0.889313	0.246421
H	4.212681	-3.906426	-2.822121
H	3.236936	-2.883091	-3.869432
H	2.464634	-3.901038	-2.653191
H	2.721987	-3.354153	-0.181184
H	3.628798	-1.939324	0.349091
H	4.470598	-3.317563	-0.331453
H	3.522447	0.103214	-0.667003
H	-1.327803	-2.962925	1.941676
H	0.395883	-3.150752	1.633676
H	-0.491826	0.855553	0.157891
H	-3.288426	-2.390201	0.176440
H	-2.337846	2.452173	0.228374
H	-5.145979	-0.789663	0.249657
H	1.898727	3.796167	-1.946565
H	2.783476	5.543600	-0.440236
H	4.047459	4.388486	-0.847818
H	3.266286	4.326563	0.739318
H	-0.067578	3.110859	-0.598121
H	0.810031	3.472427	0.898288
H	0.377403	4.765991	-0.217891
H	0.146470	-0.267640	5.041102
H	-0.840126	0.818306	4.032209
H	-1.618847	-0.247640	5.217773

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	1.733724
O2	C12	1.222966
O3	C17	1.329669
O3	C23	1.443958
O4	C20	1.319583
O4	C27	1.428690
O5	C17	1.215317
O6	C20	1.210512
N7	C11	1.441759
N7	C12	1.341425
N7	H31	1.009661
N8	C17	1.350284
N8	H38	1.009057
N8	C9	1.444330
C9	H28	1.093671
C9	C10	1.543090
C9	C12	1.528475
C10	C14	1.525301
C10	C13	1.523201
C10	H29	1.095293
C11	C15	1.538719
C11	H30	1.091062
C11	C16	1.515816
C13	H32	1.090386
C13	H33	1.091074
C13	H34	1.090209
C14	H36	1.091422
C14	H37	1.090545
C14	H35	1.091013
C15	C20	1.504682
C15	H40	1.092959
C15	H39	1.088942
C16	C19	1.391309
C16	C18	1.389695
C18	H41	1.081431
C18	C21	1.387984
C19	C22	1.385042
C19	H42	1.083703
C21	H43	1.081985
C21	C24	1.383964
C22	C24	1.386243
C22	H44	1.081326
C23	H45	1.092748
C23	C25	1.513711
C23	C26	1.515871
C25	H48	1.091240
C25	H46	1.089898
C25	H47	1.090397
C26	H50	1.091205
C26	H49	1.088944
C26	H51	1.090771
C27	H53	1.090159
C27	H52	1.089903
C27	H54	1.086227

Solvation input


CPCM Dielectric	-0.04867145Eh
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	-1686.36512867	Eh
Nuclear Repulsion	2849.20411121	Eh
Electronic Energy	-4535.56923988	Eh
One Electron Energy	-7974.64506117	Eh
Two Electron Energy	3439.07582128	Eh
Potential Energy	-3366.69374970	Eh
Kinetic Energy	1680.32862103	Eh
Virial Ratio	2.00359246
Dispersion correction	-0.031967309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.66403	-33.84944	1.81459
y	-4.57684	4.38249	-0.19435
z	1.49846	1.39304	2.89151
μ [Debye]			8.69106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36512867	Eh
Final Single Point Energy	-1686.39709598
CPCM Dielectric	-0.04867145	Eh
Nuclear Repulsion	2849.20411121	Eh
Dispersion correction	-0.031967309	Eh

Report data

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