Clofentezine_CONF3_octanol

Title:	Clofentezine_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343112
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl2N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Clofentezine_CONF3_octanol
Cl	-2.786071	-0.397322	2.630756
Cl	2.793737	2.664528	0.081269
N	-0.676192	-0.984486	0.620281
N	0.616587	-0.990942	0.656234
N	-0.616558	0.831840	-0.854952
N	0.676439	0.798635	-0.851573
C	-2.742358	0.071512	-0.062712
C	2.742012	-0.069200	0.061931
C	-1.276901	-0.022898	-0.077361
C	1.276750	-0.065547	-0.036189
C	-3.513077	-0.113285	1.087421
C	3.515400	1.093637	0.085258
C	-3.400188	0.381045	-1.254436
C	3.397350	-1.298325	0.155839
C	-4.894853	-0.010944	1.041257
C	4.897094	1.027047	0.177517
C	-4.778226	0.479977	-1.307378
C	4.775079	-1.371178	0.245163
C	-5.526217	0.279375	-0.156807
C	5.525746	-0.204867	0.250819
H	-2.817027	0.532359	-2.152981
H	2.812589	-2.208258	0.144992
H	-5.475927	-0.148352	1.942956
H	5.479591	1.937927	0.202060
H	-5.265539	0.711512	-2.244543
H	5.260266	-2.335490	0.308005
H	-6.605131	0.355021	-0.183731
H	6.604545	-0.246996	0.320653

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	C11	1.729479
Cl2	C12	1.728731
N3	N4	1.293295
N3	C9	1.331243
N4	C10	1.331022
N5	C9	1.330894
N5	N6	1.293428
N6	C10	1.331178
C7	C9	1.468568
C7	C11	1.396769
C7	C13	1.395979
C8	C12	1.396733
C8	C10	1.468548
C8	C14	1.396078
C11	C15	1.386330
C12	C16	1.386371
C13	C17	1.382599
C13	H21	1.081830
C14	C18	1.382542
C14	H22	1.081684
C15	C19	1.385014
C15	H23	1.081475
C16	H24	1.081484
C16	C20	1.384987
C17	C19	1.386919
C17	H25	1.081370
C18	C20	1.387016
C18	H26	1.081320
C19	H27	1.081898
C20	H28	1.081877

Solvation input


CPCM Dielectric	-0.01869005Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1677.71223654	Eh
Nuclear Repulsion	1631.64179146	Eh
Electronic Energy	-3309.35402800	Eh
One Electron Energy	-5540.32524037	Eh
Two Electron Energy	2230.97121237	Eh
Potential Energy	-3351.03287071	Eh
Kinetic Energy	1673.32063416	Eh
Virial Ratio	2.00262448
Dispersion correction	-0.011870505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02035	0.01771	-0.00264
y	-5.57871	5.12352	-0.45520
z	-6.65567	6.10930	-0.54637
μ [Debye]			1.80759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1677.71223654	Eh
Final Single Point Energy	-1677.72410705
CPCM Dielectric	-0.01869005	Eh
Nuclear Repulsion	1631.64179146	Eh
Dispersion correction	-0.011870505	Eh

Report data

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