Clofentezine_CONF1_octanol

Title:	Clofentezine_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343114
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_CONF1_octanol
Cl	-2.625617	2.139304	0.340418
Cl	2.628050	2.137845	0.325781
N	-0.649402	-1.579020	0.705064
N	0.646345	-1.578981	0.705899
N	-0.647239	0.212605	-0.801628
N	0.645278	0.210691	-0.803247
C	-2.740996	-0.577059	0.104730
C	2.738693	-0.580129	0.102831
C	-1.275993	-0.631652	0.015183
C	1.273612	-0.633236	0.014344
C	-3.446973	0.622146	0.214313
C	3.446554	0.618645	0.205706
C	-3.461521	-1.771644	0.095356
C	3.457632	-1.775771	0.099760
C	-4.830891	0.628786	0.289016
C	4.830548	0.623622	0.279304
C	-4.843239	-1.771783	0.163642
C	4.839349	-1.777592	0.167496
C	-5.527361	-0.568627	0.255435
C	5.525304	-0.574914	0.251982
H	-2.927220	-2.709502	0.018240
H	2.922031	-2.713279	0.027708
H	-5.362093	1.566451	0.380587
H	5.363215	1.560986	0.365401
H	-5.383261	-2.708597	0.143659
H	5.377914	-2.715326	0.152536
H	-6.607951	-0.555188	0.309541
H	6.605931	-0.562718	0.305293

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	1.729826
Cl2	C12	1.729837
N3	C9	1.328931
N3	N4	1.295747
N4	C10	1.328964
N5	N6	1.292519
N5	C9	1.332397
N6	C10	1.332468
C7	C9	1.468752
C7	C13	1.395090
C7	C11	1.395888
C8	C12	1.395962
C8	C10	1.468711
C8	C14	1.395150
C11	C15	1.385949
C12	C16	1.385958
C13	H21	1.082128
C13	C17	1.383404
C14	H22	1.082119
C14	C18	1.383378
C15	C19	1.385639
C15	H23	1.081562
C16	C20	1.385612
C16	H24	1.081572
C17	C19	1.387095
C17	H25	1.081501
C18	H26	1.081490
C18	C20	1.387122
C19	H27	1.082027
C20	H28	1.082010

Solvation input


CPCM Dielectric	-0.01930308Eh
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	-1677.71250269	Eh
Nuclear Repulsion	1640.89389861	Eh
Electronic Energy	-3318.60640130	Eh
One Electron Energy	-5558.86528299	Eh
Two Electron Energy	2240.25888169	Eh
Potential Energy	-3351.02433853	Eh
Kinetic Energy	1673.31183583	Eh
Virial Ratio	2.00262991
Dispersion correction	-0.012070755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01116	0.01156	0.00040
y	-14.14742	12.91373	-1.23369
z	-0.09240	0.19238	0.09998
μ [Debye]			3.14608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1677.71250269	Eh
Final Single Point Energy	-1677.72457345
CPCM Dielectric	-0.01930308	Eh
Nuclear Repulsion	1640.89389861	Eh
Dispersion correction	-0.012070755	Eh

Report data

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