zoxamide_CONF29_gas

Title:	zoxamide_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396452
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_CONF29_gas
Cl	-5.152378	-2.335273	-0.639540
Cl	3.270613	-2.042258	-1.707568
Cl	4.511984	2.231302	1.375401
O	-2.652154	-0.692672	-1.862335
O	-0.565187	1.079370	2.103315
N	-1.252529	0.129184	0.159698
C	-2.684117	0.169695	0.374218
C	-3.199299	1.618130	0.547322
C	-3.087642	-0.686902	1.581562
C	-3.307574	-0.405727	-0.895196
C	-2.888783	2.548040	-0.615952
C	-0.317342	0.559858	1.033078
C	-4.813799	-0.607146	-0.922573
C	1.101295	0.369082	0.583469
C	2.059623	1.228500	1.098180
C	1.492787	-0.638123	-0.288306
C	3.814721	0.110926	-0.173366
C	2.825149	-0.754998	-0.641537
C	3.381848	1.100911	0.711225
C	5.237134	-0.050232	-0.608106
H	-4.277436	1.591494	0.724619
H	-2.759469	2.008733	1.464127
H	-2.643644	-0.274485	2.484682
H	-4.167899	-0.703497	1.721237
H	-2.746950	-1.715063	1.465893
H	-0.966445	-0.159332	-0.763585
H	-3.217947	3.560222	-0.384692
H	-3.387341	2.251618	-1.540359
H	-1.819585	2.594027	-0.819148
H	-5.194491	-0.347120	-1.908831
H	-5.345165	-0.033790	-0.167582
H	1.769199	1.996898	1.800549
H	0.786093	-1.361682	-0.672320
H	5.316916	0.003827	-1.694005
H	5.882016	0.713069	-0.185192
H	5.625371	-1.023910	-0.307614

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	1.783582
Cl2	C18	1.729711
Cl3	C19	1.730931
O4	C10	1.203026
O5	C12	1.215207
N6	C12	1.350129
N6	H26	1.008730
N6	C7	1.448138
C7	C8	1.547043
C7	C9	1.534363
C7	C10	1.526834
C8	H22	1.089290
C8	H21	1.092942
C8	C11	1.521302
C9	H25	1.089296
C9	H24	1.089376
C9	H23	1.087588
C10	C13	1.519879
C11	H29	1.089306
C11	H27	1.089194
C11	H28	1.091309
C12	C14	1.500358
C13	H31	1.086783
C13	H30	1.088689
C14	C15	1.386333
C14	C16	1.388423
C15	H32	1.080789
C15	C19	1.383579
C16	C18	1.383337
C16	H33	1.081860
C17	C19	1.396406
C17	C18	1.395801
C17	C20	1.496071
C20	H36	1.090446
C20	H34	1.090167
C20	H35	1.085061

Total SCF energy

	Value	Units
Total Energy	-2129.06299052	Eh
Nuclear Repulsion	1933.18594607	Eh
Electronic Energy	-4062.24893659	Eh
One Electron Energy	-6768.36480322	Eh
Two Electron Energy	2706.11586663	Eh
Potential Energy	-4252.89351792	Eh
Kinetic Energy	2123.83052740	Eh
Virial Ratio	2.00246369
Dispersion correction	-0.019531327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.74711	18.97215	-0.77496
y	11.56052	-11.16536	0.39516
z	2.63782	-3.01817	-0.38035
μ [Debye]			2.41320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06299052	Eh
Final Single Point Energy	-2129.08252184
Nuclear Repulsion	1933.18594607	Eh
Dispersion correction	-0.019531327	Eh

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