zoxamide_CONF65_gas

Title:	zoxamide_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396440
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_CONF65_gas
Cl	-4.735003	2.194564	-1.498901
Cl	3.540850	0.485418	2.793516
Cl	4.303669	-0.777671	-2.415244
O	-2.707900	1.571125	0.487087
O	-0.879623	-0.106771	-1.554169
N	-1.186552	-0.765210	0.574198
C	-2.634266	-0.809975	0.480967
C	-3.171829	-0.942469	1.918864
C	-3.070310	-2.005185	-0.369378
C	-3.100963	0.573140	-0.041485
C	-4.686507	-0.881768	2.054510
C	-0.415688	-0.374635	-0.462708
C	-4.095651	0.581412	-1.179454
C	1.052817	-0.304439	-0.196072
C	1.918859	-0.523248	-1.255806
C	1.570436	0.008793	1.052997
C	3.848820	-0.181935	0.195560
C	2.941326	0.068402	1.226212
C	3.286394	-0.471899	-1.049627
C	5.322439	-0.118653	0.444599
H	-2.812231	-1.893434	2.326653
H	-2.727902	-0.145829	2.520474
H	-4.153956	-2.105799	-0.421935
H	-2.686814	-1.945643	-1.385471
H	-2.684594	-2.921642	0.078510
H	-0.756847	-1.059989	1.434387
H	-4.969786	-0.991009	3.100527
H	-5.187230	-1.677994	1.503961
H	-5.090913	0.073245	1.716540
H	-4.930992	-0.086939	-0.967513
H	-3.596032	0.211776	-2.076021
H	1.523428	-0.733774	-2.239462
H	0.924515	0.254590	1.885411
H	5.896602	-0.410738	-0.428666
H	5.624041	0.892006	0.722489
H	5.603912	-0.774123	1.268660

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	1.764391
Cl2	C18	1.729096
Cl3	C19	1.730103
O4	C10	1.195768
O5	C12	1.215843
N6	C12	1.349798
N6	H26	1.005717
N6	C7	1.451403
C7	C10	1.550409
C7	C9	1.530277
C7	C8	1.540804
C8	H21	1.095416
C8	C11	1.521951
C8	H22	1.092539
C9	H24	1.087685
C9	H23	1.089575
C9	H25	1.090538
C10	C13	1.511438
C11	H28	1.089864
C11	H27	1.089189
C11	H29	1.090788
C12	C14	1.494165
C13	H31	1.090909
C13	H30	1.090599
C14	C16	1.387882
C14	C15	1.385981
C15	C19	1.383943
C15	H32	1.080864
C16	C18	1.383075
C16	H33	1.081916
C17	C20	1.495854
C17	C18	1.395872
C17	C19	1.396744
C20	H35	1.090696
C20	H36	1.089929
C20	H34	1.085158

Total SCF energy

	Value	Units
Total Energy	-2129.05961093	Eh
Nuclear Repulsion	1935.27847448	Eh
Electronic Energy	-4064.33808541	Eh
One Electron Energy	-6772.81797021	Eh
Two Electron Energy	2708.47988480	Eh
Potential Energy	-4252.90049111	Eh
Kinetic Energy	2123.84088018	Eh
Virial Ratio	2.00245721
Dispersion correction	-0.019261391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.05983	23.04920	-0.01063
y	-15.09610	13.23406	-1.86204
z	10.16067	-9.06281	1.09786
μ [Debye]			5.49441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.05961093	Eh
Final Single Point Energy	-2129.07887232
Nuclear Repulsion	1935.27847448	Eh
Dispersion correction	-0.019261391	Eh

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