zoxamide_CONF78_octanol

Title:	zoxamide_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396424
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_CONF78_octanol
Cl	-4.830647	-0.059266	-2.765651
Cl	3.530142	-2.662401	1.183165
Cl	4.165025	2.399691	-0.639808
O	-2.714104	-1.318067	-1.248816
O	-0.956272	1.162218	-0.818028
N	-1.291024	-0.284773	0.867982
C	-2.736611	-0.154506	0.837737
C	-3.189440	1.207082	1.399178
C	-3.332786	-1.302565	1.657778
C	-3.190664	-0.414678	-0.615511
C	-2.652483	1.516495	2.788870
C	-0.504396	0.400142	0.027817
C	-4.299711	0.454628	-1.152010
C	0.968122	0.190484	0.159120
C	1.809770	1.221561	-0.231567
C	1.515355	-1.006491	0.601507
C	3.776602	-0.129669	0.280016
C	2.890526	-1.144268	0.649152
C	3.181447	1.056429	-0.155500
C	5.253778	-0.342954	0.349419
H	-2.885091	2.007732	0.723555
H	-4.281493	1.225759	1.431317
H	-3.024650	-1.235650	2.701507
H	-4.422118	-1.267503	1.631949
H	-3.012260	-2.271028	1.274152
H	-0.883904	-0.823217	1.617689
H	-2.998706	2.501262	3.104019
H	-1.562350	1.537841	2.812023
H	-2.992198	0.803422	3.540421
H	-3.960620	1.488853	-1.215320
H	-5.160112	0.430825	-0.482144
H	1.397055	2.155256	-0.588466
H	0.889114	-1.844678	0.877140
H	5.813269	0.538162	0.050715
H	5.563610	-0.603989	1.362010
H	5.557317	-1.163057	-0.302906

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	1.774772
Cl2	C18	1.731764
Cl3	C19	1.733878
O4	C10	1.201789
O5	C12	1.224910
N6	H26	1.008826
N6	C12	1.339317
N6	C7	1.451760
C7	C9	1.531643
C7	C10	1.544598
C7	C8	1.540841
C8	C11	1.521612
C8	H21	1.090933
C8	H22	1.092685
C9	H23	1.090319
C9	H24	1.090202
C9	H25	1.089874
C10	C13	1.507816
C11	H29	1.090279
C11	H28	1.090588
C11	H27	1.090392
C12	C14	1.493153
C13	H30	1.090235
C13	H31	1.090677
C14	C15	1.387129
C14	C16	1.388495
C15	C19	1.383674
C15	H32	1.081433
C16	H33	1.081993
C16	C18	1.382877
C17	C19	1.396679
C17	C20	1.494107
C17	C18	1.396712
C20	H36	1.090978
C20	H35	1.090631
C20	H34	1.085643

Solvation input


CPCM Dielectric	-0.03652842Eh
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	-2129.08886178	Eh
Nuclear Repulsion	1939.52840014	Eh
Electronic Energy	-4068.61726192	Eh
One Electron Energy	-6781.59877019	Eh
Two Electron Energy	2712.98150827	Eh
Potential Energy	-4252.86957707	Eh
Kinetic Energy	2123.78071529	Eh
Virial Ratio	2.00249939
Dispersion correction	-0.019087912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96515	18.60810	-0.35705
y	3.55408	-3.48470	0.06939
z	20.40705	-17.08127	3.32578
μ [Debye]			8.50386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08886178	Eh
Final Single Point Energy	-2129.10794969
CPCM Dielectric	-0.03652842	Eh
Nuclear Repulsion	1939.52840014	Eh
Dispersion correction	-0.019087912	Eh

Report data

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