valifenalate_CONF539_octanol

Title:	valifenalate_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398562
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_CONF539_octanol
Cl	-5.427510	1.931805	0.164940
O	0.040915	-2.696914	-2.066288
O	2.711438	1.877183	-0.618183
O	0.691180	-0.204814	2.364855
O	1.323358	1.335877	-2.314329
O	-0.973591	-0.631850	3.786036
N	0.385107	-1.510277	-0.171079
N	2.537687	-0.240275	-1.223647
C	2.022470	-1.363396	-1.966366
C	3.066187	-2.490209	-2.078995
C	-0.804223	-1.926358	0.528059
C	0.709697	-1.915027	-1.405551
C	3.431185	-3.107985	-0.732715
C	4.306069	-2.005907	-2.819929
C	-0.505863	-2.194592	2.015273
C	-1.953952	-0.944741	0.387155
C	2.124787	1.024616	-1.455977
C	-1.786735	0.328811	-0.141186
C	-3.218600	-1.315419	0.839598
C	-0.312014	-0.942263	2.828877
C	-2.850381	1.218824	-0.214007
C	-4.290014	-0.441435	0.773448
C	2.430188	3.287816	-0.751644
C	-4.094123	0.827095	0.247861
C	3.566244	4.001046	-0.051217
C	1.080979	3.631175	-0.152268
C	0.976007	1.034347	3.015239
H	1.791953	-1.029842	-2.980972
H	2.595373	-3.266502	-2.687356
H	-1.114368	-2.881732	0.100710
H	0.987319	-0.839930	0.281588
H	2.563932	-3.518377	-0.212838
H	3.916705	-2.396516	-0.059942
H	4.134406	-3.929181	-0.877621
H	4.049052	-1.564845	-3.784731
H	4.984036	-2.839095	-3.010046
H	4.861609	-1.258964	-2.249756
H	3.246718	-0.392924	-0.521653
H	-1.335402	-2.750144	2.448993
H	0.384553	-2.824095	2.094753
H	-0.824715	0.646687	-0.520518
H	-3.379991	-2.306217	1.247743
H	-2.700882	2.205927	-0.630591
H	-5.265200	-0.749216	1.126144
H	2.440425	3.549811	-1.812492
H	3.594509	3.762066	1.013454
H	3.435680	5.078942	-0.147242
H	4.531287	3.745051	-0.489447
H	0.917805	4.707480	-0.219175
H	0.258756	3.145825	-0.675864
H	1.032455	3.352327	0.901562
H	0.126016	1.714473	2.964579
H	1.256475	0.879590	4.057131
H	1.817546	1.462916	2.477790

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	1.733546
O2	C12	1.222780
O3	C23	1.444576
O3	C17	1.331514
O4	C27	1.428162
O4	C20	1.328738
O5	C17	1.214883
O6	C20	1.204240
N7	C11	1.440980
N7	H31	1.008430
N7	C12	1.339068
N8	C17	1.350708
N8	C9	1.441694
N8	H38	1.009367
C9	C10	1.540045
C9	H28	1.092621
C9	C12	1.530419
C10	C13	1.525562
C10	C14	1.523430
C10	H29	1.092886
C11	C15	1.540381
C11	C16	1.518322
C11	H30	1.091584
C13	H33	1.092951
C13	H34	1.090816
C13	H32	1.091248
C14	H37	1.091625
C14	H36	1.090865
C14	H35	1.091529
C15	C20	1.505941
C15	H40	1.093358
C15	H39	1.088525
C16	C19	1.393356
C16	C18	1.388899
C18	H41	1.081860
C18	C21	1.388801
C19	H42	1.083656
C19	C22	1.384251
C21	H43	1.081788
C21	C24	1.383354
C22	H44	1.081717
C22	C24	1.387005
C23	C26	1.515755
C23	H45	1.092769
C23	C25	1.513248
C25	H47	1.090013
C25	H46	1.091529
C25	H48	1.090361
C26	H51	1.091178
C26	H49	1.090658
C26	H50	1.088930
C27	H52	1.089781
C27	H54	1.086605
C27	H53	1.090023

Solvation input


CPCM Dielectric	-0.04992311Eh
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	-1686.36570394	Eh
Nuclear Repulsion	2855.52688538	Eh
Electronic Energy	-4541.89258932	Eh
One Electron Energy	-7985.58284568	Eh
Two Electron Energy	3443.69025636	Eh
Potential Energy	-3366.68568070	Eh
Kinetic Energy	1680.31997676	Eh
Virial Ratio	2.00359796
Dispersion correction	-0.032676775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.61852	-40.35958	3.25894
y	-1.06930	1.42838	0.35908
z	-1.57621	3.23228	1.65607
μ [Debye]			9.33647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36570394	Eh
Final Single Point Energy	-1686.39838072
CPCM Dielectric	-0.04992311	Eh
Nuclear Repulsion	2855.52688538	Eh
Dispersion correction	-0.032676775	Eh

Report data

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