Clofentezine_CONF3_gas

Title:	Clofentezine_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343115
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_gas
Cl	-2.794196	-0.426179	2.628479
Cl	2.825208	2.672278	0.013029
N	-0.676971	-0.971348	0.624267
N	0.615732	-0.982857	0.653203
N	-0.616317	0.853440	-0.847877
N	0.677499	0.821685	-0.843653
C	-2.740485	0.090577	-0.051852
C	2.740623	-0.057727	0.067659
C	-1.273604	0.000393	-0.064731
C	1.274060	-0.046667	-0.028770
C	-3.512996	-0.129906	1.089978
C	3.524587	1.097718	0.051441
C	-3.394887	0.419525	-1.239758
C	3.383476	-1.290003	0.196717
C	-4.896670	-0.052513	1.031574
C	4.906911	1.013861	0.132097
C	-4.773389	0.491197	-1.303385
C	4.760135	-1.377786	0.272049
C	-5.525471	0.247258	-0.164320
C	5.523497	-0.220816	0.233030
H	-2.800984	0.614076	-2.122250
H	2.781170	-2.187182	0.232697
H	-5.475641	-0.220681	1.928763
H	5.494123	1.921385	0.124036
H	-5.258162	0.736661	-2.238133
H	5.234757	-2.345045	0.361541
H	-6.605339	0.299690	-0.199468
H	6.602305	-0.274084	0.291337

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	1.723786
Cl2	C12	1.723324
N3	N4	1.293078
N3	C9	1.332280
N4	C10	1.332267
N5	C9	1.331553
N5	N6	1.294213
N6	C10	1.331899
C7	C9	1.469707
C7	C11	1.396124
C7	C13	1.395553
C8	C12	1.396394
C8	C10	1.469771
C8	C14	1.395858
C11	C15	1.387067
C12	C16	1.387212
C13	C17	1.381830
C13	H21	1.081371
C14	C18	1.381510
C14	H22	1.081202
C15	C19	1.383985
C15	H23	1.080942
C16	H24	1.080964
C16	C20	1.383760
C17	C19	1.386579
C17	H25	1.081208
C18	H26	1.081141
C18	C20	1.386659
C19	H27	1.081711
C20	H28	1.081695

Total SCF energy

	Value	Units
Total Energy	-1677.69274420	Eh
Nuclear Repulsion	1631.83793652	Eh
Electronic Energy	-3309.53068073	Eh
One Electron Energy	-5540.16346782	Eh
Two Electron Energy	2230.63278709	Eh
Potential Energy	-3351.03872044	Eh
Kinetic Energy	1673.34597624	Eh
Virial Ratio	2.00259765
Dispersion correction	-0.011844027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08398	0.07815	-0.00583
y	-5.60327	5.29316	-0.31012
z	-6.48885	6.14188	-0.34697
μ [Debye]			1.18295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1677.6927442	Eh
Final Single Point Energy	-1677.70458823
Nuclear Repulsion	1631.83793652	Eh
Dispersion correction	-0.011844027	Eh

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