diclomezine_CONF2_octanol

Title:	diclomezine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/277954
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H8Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

24
diclomezine_CONF2_octanol
Cl	2.561190	2.747285	0.100321
Cl	2.750114	-2.657380	-0.180422
O	-5.718384	0.121248	-0.073413
N	-2.332829	0.972844	-0.380689
N	-3.649090	0.983857	-0.382366
C	-0.247762	-0.059313	0.024727
C	2.592749	0.038624	0.019710
C	-1.722304	-0.095988	0.024706
C	0.420485	1.160304	0.069012
C	0.501028	-1.227702	-0.041876
C	1.801464	1.189917	0.061918
C	1.884334	-1.160984	-0.049932
C	4.086662	0.089854	0.021536
C	-2.463601	-1.236999	0.465866
C	-3.811259	-1.203825	0.452271
C	-4.504547	-0.023808	-0.006023
H	-0.138117	2.084908	0.118394
H	0.021944	-2.194921	-0.110133
H	4.476029	0.129679	-0.998455
H	4.459080	0.966580	0.546080
H	4.519349	-0.784668	0.501900
H	-1.949140	-2.115457	0.831474
H	-4.402038	-2.044830	0.790068
H	-4.059584	1.847873	-0.717790

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	1.733221
Cl2	C12	1.733725
O3	C16	1.224330
N4	N5	1.316308
N4	C8	1.295951
N5	C16	1.374347
N5	H24	1.013676
C6	C8	1.474998
C6	C9	1.391395
C6	C10	1.389336
C7	C13	1.494792
C7	C11	1.397637
C7	C12	1.394905
C8	C14	1.430402
C9	C11	1.381315
C9	H17	1.081373
C10	C12	1.384937
C10	H18	1.081524
C13	H19	1.092508
C13	H21	1.087546
C13	H20	1.087424
C14	C15	1.348135
C14	H22	1.081678
C15	C16	1.443302
C15	H23	1.081858

Solvation input


CPCM Dielectric	-0.02502591Eh
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	-1529.19724119	Eh
Nuclear Repulsion	1212.65092370	Eh
Electronic Energy	-2741.84816489	Eh
One Electron Energy	-4505.53002577	Eh
Two Electron Energy	1763.68186089	Eh
Potential Energy	-3054.53309785	Eh
Kinetic Energy	1525.33585666	Eh
Virial Ratio	2.00253150
Dispersion correction	-0.009949803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46957	5.88719	1.41762
y	-2.08882	1.48000	-0.60882
z	1.02747	-0.76656	0.26091
μ [Debye]			3.97723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1529.19724119	Eh
CPCM Dielectric	-0.02502591	Eh
Nuclear Repulsion	1212.6509237	Eh
Dispersion correction	-0.009949803	Eh

Report data

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