zoxamide_CONF78_water

Title:	zoxamide_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396405
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_water
Cl	-4.889030	-0.037807	-2.743889
Cl	3.538422	-2.647940	1.225093
Cl	4.171515	2.392233	-0.652045
O	-2.719885	-1.280092	-1.292754
O	-0.941032	1.159495	-0.831816
N	-1.291122	-0.299775	0.842487
C	-2.735811	-0.153504	0.816593
C	-3.175259	1.208277	1.389059
C	-3.343389	-1.299040	1.632908
C	-3.204814	-0.398814	-0.630694
C	-2.616028	1.509275	2.771714
C	-0.496866	0.393979	0.019773
C	-4.350660	0.446708	-1.123065
C	0.974464	0.189178	0.164092
C	1.816477	1.216893	-0.235634
C	1.522164	-1.001115	0.624352
C	3.783522	-0.126847	0.293710
C	2.897323	-1.136888	0.674621
C	3.188051	1.053751	-0.154955
C	5.260513	-0.338815	0.366703
H	-2.881644	2.011872	0.712126
H	-4.266326	1.226532	1.437276
H	-3.027852	-1.239415	2.674458
H	-4.431576	-1.245916	1.610700
H	-3.038354	-2.269902	1.243361
H	-0.891491	-0.832508	1.600596
H	-2.964723	2.487987	3.101264
H	-1.526111	1.538111	2.774828
H	-2.937147	0.785439	3.520762
H	-4.051862	1.494762	-1.157619
H	-5.196670	0.367789	-0.438271
H	1.405730	2.147239	-0.602858
H	0.897993	-1.835589	0.914567
H	5.819427	0.537928	0.055329
H	5.568568	-0.585704	1.383048
H	5.562945	-1.168713	-0.273090

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	1.775294
Cl2	C18	1.731273
Cl3	C19	1.733734
O4	C10	1.204214
O5	C12	1.228211
N6	H26	1.009078
N6	C12	1.337533
N6	C7	1.452306
C7	C9	1.532245
C7	C10	1.541032
C7	C8	1.541194
C8	C11	1.521537
C8	H21	1.090969
C8	H22	1.092284
C9	H25	1.089663
C9	H24	1.089709
C9	H23	1.089929
C10	C13	1.506751
C11	H29	1.090013
C11	H28	1.090303
C11	H27	1.089986
C12	C14	1.492509
C13	H30	1.090363
C13	H31	1.091285
C14	C15	1.387431
C14	C16	1.388745
C15	C19	1.383597
C15	H32	1.081254
C16	H33	1.081740
C16	C18	1.382759
C17	C19	1.396316
C17	C20	1.493908
C17	C18	1.396648
C20	H36	1.090656
C20	H35	1.090325
C20	H34	1.085365

Solvation input


CPCM Dielectric	-0.04624978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.07967554	Eh
Nuclear Repulsion	1938.61539197	Eh
Electronic Energy	-4067.69506751	Eh
One Electron Energy	-6779.85845084	Eh
Two Electron Energy	2712.16338333	Eh
Potential Energy	-4252.85731332	Eh
Kinetic Energy	2123.77763778	Eh
Virial Ratio	2.00249651
Dispersion correction	-0.019060414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.86897	18.44268	-0.42629
y	3.41287	-3.40785	0.00501
z	20.33106	-16.73375	3.59730
μ [Debye]			9.20761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07967554	Eh
Final Single Point Energy	-2129.09873596
CPCM Dielectric	-0.04624978	Eh
Nuclear Repulsion	1938.61539197	Eh
Dispersion correction	-0.019060414	Eh

Report data

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