zoxamide_CONF59_octanol

Title:	zoxamide_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396431
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF59_octanol
Cl	-4.909866	-1.706236	-1.754434
Cl	4.015968	-1.896694	-1.759385
Cl	3.873135	2.140327	1.848527
O	-2.815899	0.277518	-1.552776
O	-0.913222	-1.457643	0.121295
N	-1.153624	0.716659	0.635631
C	-2.597580	0.643625	0.794377
C	-3.120834	2.095044	0.772085
C	-2.941893	-0.032218	2.120467
C	-3.170082	-0.058919	-0.454363
C	-4.633280	2.247722	0.772038
C	-0.414806	-0.359224	0.334638
C	-4.231059	-1.106988	-0.227814
C	1.062752	-0.157996	0.246120
C	1.732268	0.804615	0.987684
C	1.786578	-0.999758	-0.588822
C	3.871449	0.119843	0.029786
C	3.154702	-0.841596	-0.689508
C	3.108312	0.926391	0.874403
C	5.352792	0.240041	-0.121659
H	-2.704301	2.604393	1.645944
H	-2.709884	2.594495	-0.109084
H	-2.563618	-1.051366	2.179122
H	-2.493186	0.537822	2.934506
H	-4.015637	-0.064897	2.301886
H	-0.722302	1.628445	0.677066
H	-5.101333	1.788556	1.642789
H	-5.095510	1.827077	-0.122535
H	-4.891140	3.306689	0.791417
H	-5.045798	-0.705987	0.377866
H	-3.803315	-1.950104	0.317318
H	1.203150	1.448275	1.677869
H	1.283887	-1.764409	-1.165130
H	5.621133	0.441122	-1.159653
H	5.768065	1.038479	0.485601
H	5.850096	-0.687337	0.165931

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	C13	1.774950
Cl2	C18	1.731949
Cl3	C19	1.734218
O4	C10	1.202142
O5	C12	1.224932
N6	H26	1.009509
N6	C12	1.339393
N6	C7	1.454491
C7	C8	1.543019
C7	C9	1.527688
C7	C10	1.542945
C8	H22	1.093065
C8	C11	1.520133
C8	H21	1.093876
C9	H24	1.090387
C9	H23	1.088667
C9	H25	1.089453
C10	C13	1.508458
C11	H29	1.090082
C11	H28	1.091265
C11	H27	1.090007
C12	C14	1.493823
C13	H31	1.091320
C13	H30	1.091535
C14	C16	1.389106
C14	C15	1.387368
C15	C19	1.386059
C15	H32	1.081952
C16	C18	1.380911
C16	H33	1.081444
C17	C19	1.395090
C17	C20	1.493908
C17	C18	1.398383
C20	H34	1.090813
C20	H35	1.085689
C20	H36	1.090894

Solvation input


CPCM Dielectric	-0.03550591Eh
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	-2129.08967354	Eh
Nuclear Repulsion	1933.03049157	Eh
Electronic Energy	-4062.12016511	Eh
One Electron Energy	-6768.58876867	Eh
Two Electron Energy	2706.46860357	Eh
Potential Energy	-4252.85774749	Eh
Kinetic Energy	2123.76807395	Eh
Virial Ratio	2.00250573
Dispersion correction	-0.019167829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.20496	22.14289	-0.06207
y	12.50132	-10.47836	2.02296
z	14.14400	-11.57666	2.56735
μ [Debye]			8.30957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08967354	Eh
Final Single Point Energy	-2129.10884136
CPCM Dielectric	-0.03550591	Eh
Nuclear Repulsion	1933.03049157	Eh
Dispersion correction	-0.019167829	Eh

Report data

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