diclocymet_CONF68_octanol

Title:	diclocymet_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400073
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF68_octanol
Cl	1.160133	1.778530	1.348948
Cl	4.910720	0.076260	-2.042733
O	-1.700427	-1.866006	-0.374463
N	-0.973385	-0.519618	1.288266
N	-5.200760	-1.502278	0.383752
C	-3.102667	0.905413	-1.042806
C	-3.081286	0.006734	0.236175
C	-4.249876	1.902740	-0.880927
C	-1.782013	1.667728	-1.123593
C	-3.311538	0.095075	-2.318863
C	-1.846414	-0.891317	0.344615
C	0.248184	-1.250697	1.562041
C	1.391562	-0.852502	0.648630
C	-4.260381	-0.844017	0.313398
C	0.608135	-1.152340	3.039197
C	1.876199	0.444933	0.499552
C	2.038781	-1.849869	-0.075213
C	2.950697	0.743023	-0.324408
C	3.118428	-1.589002	-0.902003
C	3.565512	-0.284950	-1.018138
H	-3.126049	0.676711	1.100692
H	-4.122813	2.516589	0.013369
H	-4.288206	2.573632	-1.740786
H	-5.220574	1.406937	-0.812182
H	-0.933396	1.010142	-1.320932
H	-1.824373	2.389095	-1.941480
H	-1.576187	2.223376	-0.207047
H	-2.497016	-0.602274	-2.510705
H	-3.366927	0.773785	-3.171877
H	-4.244442	-0.471841	-2.298783
H	0.037620	-2.300911	1.353281
H	-1.182301	0.288333	1.853926
H	1.503553	-1.738883	3.241000
H	-0.200843	-1.558136	3.647537
H	0.796334	-0.129553	3.363018
H	1.686232	-2.870079	0.013053
H	3.302952	1.761366	-0.416574
H	3.595280	-2.391886	-1.447007

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	C16	1.735715
Cl2	C20	1.729119
O3	C11	1.220002
N4	C12	1.449710
N4	C11	1.338214
N4	H32	1.008168
N5	C14	1.150030
C6	C8	1.528710
C6	C9	1.527016
C6	C7	1.563289
C6	C10	1.525974
C7	H21	1.094652
C7	C11	1.530740
C7	C14	1.456024
C8	H22	1.092118
C8	H24	1.092154
C8	H23	1.091294
C9	H26	1.091377
C9	H27	1.091405
C9	H25	1.091564
C10	H28	1.089286
C10	H30	1.091836
C10	H29	1.091489
C12	C13	1.516638
C12	H31	1.091269
C12	C15	1.523558
C13	C16	1.392995
C13	C17	1.391971
C15	H33	1.089280
C15	H34	1.090501
C15	H35	1.089207
C16	C18	1.386475
C17	C19	1.384656
C17	H36	1.083010
C18	C20	1.384192
C18	H37	1.081481
C19	H38	1.081221
C19	C20	1.383446

Solvation input


CPCM Dielectric	-0.03485933Eh
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	-1687.69707243	Eh
Nuclear Repulsion	1828.96096675	Eh
Electronic Energy	-3516.65803918	Eh
One Electron Energy	-5946.61177365	Eh
Two Electron Energy	2429.95373447	Eh
Potential Energy	-3370.57153611	Eh
Kinetic Energy	1682.87446368	Eh
Virial Ratio	2.00286570
Dispersion correction	-0.022039412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.96578	30.57239	1.60661
y	1.91000	-0.07957	1.83043
z	0.68559	0.68734	1.37293
μ [Debye]			7.10641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69707243	Eh
Final Single Point Energy	-1687.71911184
CPCM Dielectric	-0.03485933	Eh
Nuclear Repulsion	1828.96096675	Eh
Dispersion correction	-0.022039412	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License