zoxamide_CONF59_gas

Title:	zoxamide_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396443
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_gas
Cl	-4.930840	-1.583098	-1.816217
Cl	3.998564	-1.935476	-1.714613
Cl	3.860597	2.187659	1.791266
O	-2.776918	0.351292	-1.545954
O	-0.919998	-1.487664	0.282577
N	-1.144141	0.717272	0.697299
C	-2.591664	0.651561	0.809097
C	-3.109417	2.102611	0.797143
C	-2.966870	-0.039491	2.120583
C	-3.143170	-0.025716	-0.471339
C	-4.623870	2.251660	0.787772
C	-0.416074	-0.390555	0.415517
C	-4.181714	-1.109150	-0.289822
C	1.056787	-0.181872	0.287761
C	1.725669	0.807134	0.992885
C	1.775405	-1.038484	-0.534209
C	3.852909	0.122725	0.022188
C	3.139761	-0.867266	-0.662033
C	3.098137	0.944202	0.858402
C	5.331946	0.255857	-0.154875
H	-2.698191	2.613187	1.673557
H	-2.702623	2.602466	-0.086309
H	-2.604325	-1.064115	2.164094
H	-2.519543	0.507708	2.950477
H	-4.043214	-0.056523	2.287286
H	-0.736650	1.614598	0.490108
H	-5.093581	1.799949	1.661334
H	-5.074904	1.817714	-0.105519
H	-4.891887	3.307320	0.793989
H	-4.965658	-0.781699	0.393442
H	-3.697091	-1.979306	0.155505
H	1.198410	1.453665	1.681327
H	1.267563	-1.826246	-1.072738
H	5.578223	0.449236	-1.199374
H	5.745245	1.061977	0.442525
H	5.839300	-0.667390	0.125930

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	1.765134
Cl2	C18	1.728161
Cl3	C19	1.731406
O4	C10	1.196275
O5	C12	1.214603
N6	H26	1.007061
N6	C12	1.355272
N6	C7	1.453320
C7	C8	1.540700
C7	C9	1.529159
C7	C10	1.549961
C8	H21	1.094484
C8	C11	1.521799
C8	H22	1.093537
C9	H24	1.090070
C9	H23	1.087744
C9	H25	1.089310
C10	C13	1.511738
C11	H29	1.089169
C11	H28	1.090738
C11	H27	1.089854
C12	C14	1.493047
C13	H31	1.091030
C13	H30	1.090249
C14	C16	1.387743
C14	C15	1.386628
C15	C19	1.385836
C15	H32	1.081645
C16	C18	1.380986
C16	H33	1.080965
C17	C19	1.394188
C17	C20	1.495535
C17	C18	1.398864
C20	H34	1.090425
C20	H35	1.085142
C20	H36	1.090250

Total SCF energy

	Value	Units
Total Energy	-2129.06045480	Eh
Nuclear Repulsion	1934.35068241	Eh
Electronic Energy	-4063.41113720	Eh
One Electron Energy	-6770.94348722	Eh
Two Electron Energy	2707.53235002	Eh
Potential Energy	-4252.90114741	Eh
Kinetic Energy	2123.84069261	Eh
Virial Ratio	2.00245770
Dispersion correction	-0.019256268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.07491	22.16775	0.09284
y	12.03833	-10.79673	1.24160
z	13.90721	-12.39923	1.50798
μ [Debye]			4.97062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.0604548	Eh
Final Single Point Energy	-2129.07971107
Nuclear Repulsion	1934.35068241	Eh
Dispersion correction	-0.019256268	Eh

Report data

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