zoxamide_CONF62_gas

Title:	zoxamide_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396442
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_CONF62_gas
Cl	-4.197283	0.915730	-2.613176
Cl	4.110031	-2.845383	0.109805
Cl	3.492105	2.530057	0.312717
O	-4.581076	-0.717428	-0.171870
O	-1.047732	-1.701760	-0.248139
N	-1.305712	0.257377	0.836316
C	-2.735609	0.106500	1.067370
C	-3.267791	1.455569	1.596783
C	-3.012962	-0.977126	2.111306
C	-3.504879	-0.195265	-0.230171
C	-3.131921	2.659707	0.673520
C	-0.556672	-0.714093	0.260044
C	-2.924518	0.259620	-1.562421
C	0.921349	-0.490405	0.262756
C	1.488612	0.774696	0.300455
C	1.746653	-1.603594	0.185202
C	3.730622	-0.177557	0.234356
C	3.117101	-1.433488	0.184197
C	2.867301	0.916506	0.283083
C	5.221327	-0.057084	0.226917
H	-4.318524	1.311378	1.852966
H	-2.756653	1.657637	2.545140
H	-2.495940	-0.730994	3.040218
H	-4.077314	-1.047130	2.324959
H	-2.673060	-1.954530	1.775537
H	-0.833287	0.923246	1.426429
H	-3.461230	3.559671	1.191695
H	-3.745974	2.566576	-0.222314
H	-2.102261	2.831249	0.355898
H	-2.485621	-0.604963	-2.060290
H	-2.152231	1.016261	-1.449035
H	0.876014	1.666474	0.303184
H	1.316814	-2.593771	0.128623
H	5.654191	-0.590516	1.073646
H	5.640332	-0.500885	-0.676572
H	5.549036	0.976096	0.277208

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	1.776090
Cl2	C18	1.727684
Cl3	C19	1.730551
O4	C10	1.197603
O5	C12	1.214445
N6	H26	1.007373
N6	C12	1.355324
N6	C7	1.456281
C7	C9	1.530024
C7	C10	1.538327
C7	C8	1.543853
C8	H22	1.096118
C8	H21	1.091082
C8	C11	1.523425
C9	H25	1.087930
C9	H24	1.087839
C9	H23	1.091224
C10	C13	1.522705
C11	H27	1.089442
C11	H28	1.090070
C11	H29	1.091105
C12	C14	1.494854
C13	H30	1.089958
C13	H31	1.087101
C14	C15	1.386971
C14	C16	1.387923
C15	H32	1.081920
C15	C19	1.386072
C16	C18	1.380965
C16	H33	1.080932
C17	C20	1.495584
C17	C19	1.394515
C17	C18	1.398673
C20	H36	1.085073
C20	H34	1.090354
C20	H35	1.090329

Total SCF energy

	Value	Units
Total Energy	-2129.06010358	Eh
Nuclear Repulsion	1952.05187121	Eh
Electronic Energy	-4081.11197479	Eh
One Electron Energy	-6805.76055522	Eh
Two Electron Energy	2724.64858043	Eh
Potential Energy	-4252.88644297	Eh
Kinetic Energy	2123.82633938	Eh
Virial Ratio	2.00246431
Dispersion correction	-0.019976017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.97067	17.45880	1.48813
y	7.08711	-5.94090	1.14621
z	13.87852	-12.59096	1.28756
μ [Debye]			5.78845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06010358	Eh
Final Single Point Energy	-2129.0800796
Nuclear Repulsion	1952.05187121	Eh
Dispersion correction	-0.019976017	Eh

Report data

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