valifenalate_CONF95_octanol

Title:	valifenalate_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398555
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_CONF95_octanol
Cl	-5.821000	0.893189	-0.222971
O	-0.220698	-2.352094	-1.963148
O	3.013956	1.736429	-0.313094
O	-0.995403	0.258565	3.402554
O	1.252215	1.596615	-1.716926
O	0.826385	0.530996	2.147723
N	0.545976	-1.431285	-0.053629
N	2.593834	-0.187835	-1.312653
C	1.832854	-1.124214	-2.101943
C	2.719152	-2.266582	-2.629193
C	-0.553346	-1.857917	0.778728
C	0.617310	-1.692264	-1.364243
C	3.272776	-3.157044	-1.521352
C	3.834973	-1.723603	-3.513287
C	-0.193909	-1.638738	2.258313
C	-1.861415	-1.164570	0.453581
C	2.211761	1.098863	-1.160921
C	-3.057445	-1.800325	0.771440
C	-1.909549	0.116064	-0.084491
C	-0.051027	-0.175755	2.590569
C	-4.278001	-1.177220	0.568432
C	-3.123865	0.754261	-0.296214
C	2.771573	3.135265	-0.050917
C	-4.299723	0.102314	0.035865
C	3.443785	3.981681	-1.112892
C	3.306175	3.405886	1.338392
C	-0.984870	1.644678	3.749804
H	1.430127	-0.596965	-2.970897
H	2.064916	-2.878616	-3.255049
H	-0.696613	-2.934472	0.651006
H	1.269999	-0.869980	0.366734
H	3.943648	-2.621017	-0.845503
H	3.851795	-3.974453	-1.953465
H	2.484171	-3.609165	-0.917682
H	4.379799	-2.543737	-3.983241
H	4.559668	-1.135682	-2.946825
H	3.442334	-1.089438	-4.310466
H	3.415435	-0.506857	-0.820089
H	-0.962954	-2.102602	2.873768
H	0.753220	-2.138402	2.477480
H	-3.042869	-2.802406	1.184375
H	-0.999975	0.636574	-0.356634
H	-5.198138	-1.687933	0.819093
H	-3.144308	1.750108	-0.718294
H	1.694525	3.315993	-0.061296
H	3.054554	3.769832	-2.109329
H	4.523400	3.820943	-1.121732
H	3.265478	5.038631	-0.911302
H	4.379292	3.216925	1.403970
H	3.135899	4.451314	1.596826
H	2.799048	2.794015	2.085732
H	-0.073357	1.916431	4.282461
H	-1.092653	2.275246	2.867072
H	-1.840085	1.794213	4.402885

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	1.734002
O2	C12	1.223242
O3	C17	1.329969
O3	C23	1.443686
O4	C20	1.319015
O4	C27	1.428987
O5	C17	1.215577
O6	C20	1.210562
N7	H31	1.007957
N7	C12	1.338248
N7	C11	1.443379
N8	C17	1.350775
N8	H38	1.009665
N8	C9	1.441830
C9	C10	1.539000
C9	H28	1.093280
C9	C12	1.531153
C10	C13	1.525363
C10	C14	1.523649
C10	H29	1.092843
C11	C15	1.538313
C11	H30	1.093531
C11	C16	1.515749
C13	H34	1.091205
C13	H32	1.092779
C13	H33	1.090936
C14	H36	1.091656
C14	H35	1.091014
C14	H37	1.091707
C15	C20	1.507026
C15	H40	1.093047
C15	H39	1.088754
C16	C18	1.391297
C16	C19	1.389914
C18	H41	1.083925
C18	C21	1.385362
C19	H42	1.082736
C19	C22	1.388051
C21	H43	1.081809
C21	C24	1.386112
C22	C24	1.384902
C22	H44	1.081795
C23	H45	1.092155
C23	C26	1.513015
C23	C25	1.515282
C25	H48	1.090676
C25	H47	1.091551
C25	H46	1.090535
C26	H50	1.090276
C26	H49	1.091598
C26	H51	1.090908
C27	H52	1.090151
C27	H54	1.086401
C27	H53	1.090160

Solvation input


CPCM Dielectric	-0.04679387Eh
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	-1686.36785734	Eh
Nuclear Repulsion	2843.19883179	Eh
Electronic Energy	-4529.56668914	Eh
One Electron Energy	-7963.00049275	Eh
Two Electron Energy	3433.43380361	Eh
Potential Energy	-3366.67556773	Eh
Kinetic Energy	1680.30771038	Eh
Virial Ratio	2.00360657
Dispersion correction	-0.031442193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.07464	-41.85647	2.21817
y	2.01715	-2.21870	-0.20155
z	-0.61323	3.31953	2.70629
μ [Debye]			8.90896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36785734	Eh
Final Single Point Energy	-1686.39929954
CPCM Dielectric	-0.04679387	Eh
Nuclear Repulsion	2843.19883179	Eh
Dispersion correction	-0.031442193	Eh

Report data

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