zoxamide_CONF126_octanol

Title:	zoxamide_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396435
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_CONF126_octanol
Cl	-3.646468	0.157123	-2.986752
Cl	3.735675	-2.924002	-0.267999
Cl	3.491514	2.454330	0.334962
O	-4.438086	-0.788479	-0.347786
O	-1.326392	-1.431629	-0.392314
N	-1.440790	0.405976	0.896489
C	-2.885867	0.353884	1.074223
C	-3.321750	1.772730	1.501604
C	-3.256803	-0.679505	2.132838
C	-3.556231	0.024576	-0.266706
C	-4.820132	1.978923	1.646974
C	-0.763907	-0.522786	0.204605
C	-3.170370	0.896335	-1.447017
C	0.721978	-0.383467	0.173048
C	1.359398	0.846113	0.279800
C	1.478936	-1.530958	-0.012639
C	3.543885	-0.232786	0.067776
C	2.859734	-1.445044	-0.051759
C	2.739772	0.899628	0.221175
C	5.032564	-0.110584	0.028924
H	-2.834854	1.981063	2.459309
H	-2.918672	2.500124	0.791528
H	-4.331569	-0.729742	2.298418
H	-2.916666	-1.677688	1.859117
H	-2.787294	-0.409973	3.080055
H	-0.937827	1.051039	1.488419
H	-5.262530	1.305839	2.380949
H	-5.355643	1.846329	0.705355
H	-5.016005	2.996980	1.984034
H	-2.108923	1.129306	-1.483398
H	-3.704306	1.845409	-1.349110
H	0.798656	1.766242	0.381154
H	0.994174	-2.492718	-0.114092
H	5.353325	0.451751	-0.850009
H	5.402240	0.422364	0.905621
H	5.526379	-1.077105	-0.001017

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	1.773101
Cl2	C18	1.732440
Cl3	C19	1.730654
O4	C10	1.202207
O5	C12	1.224213
N6	H26	1.009683
N6	C12	1.341444
N6	C7	1.456898
C7	C9	1.525173
C7	C10	1.534901
C7	C8	1.544595
C8	C11	1.519472
C8	H22	1.093518
C8	H21	1.094381
C9	H24	1.089489
C9	H23	1.088606
C9	H25	1.091012
C10	C13	1.517230
C11	H29	1.090145
C11	H27	1.089714
C11	H28	1.091329
C12	C14	1.492736
C13	H30	1.087322
C13	H31	1.093350
C14	C16	1.387156
C14	C15	1.389089
C15	C19	1.382654
C15	H32	1.082285
C16	C18	1.384021
C16	H33	1.081790
C17	C20	1.494191
C17	C19	1.397315
C17	C18	1.397112
C20	H34	1.091619
C20	H35	1.090546
C20	H36	1.085777

Solvation input


CPCM Dielectric	-0.04024245Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.08931568	Eh
Nuclear Repulsion	1951.27747559	Eh
Electronic Energy	-4080.36679127	Eh
One Electron Energy	-6804.50813020	Eh
Two Electron Energy	2724.14133893	Eh
Potential Energy	-4252.86089263	Eh
Kinetic Energy	2123.77157694	Eh
Virial Ratio	2.00250391
Dispersion correction	-0.019536435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.98106	23.39609	1.41503
y	10.86891	-7.85705	3.01186
z	18.25275	-15.90739	2.34536
μ [Debye]			10.34807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08931568	Eh
Final Single Point Energy	-2129.10885212
CPCM Dielectric	-0.04024245	Eh
Nuclear Repulsion	1951.27747559	Eh
Dispersion correction	-0.019536435	Eh

Report data

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