diclocymet_CONF22_octanol

Title:	diclocymet_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400086
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_CONF22_octanol
Cl	0.995543	-0.831683	-2.029951
Cl	5.394083	1.367184	0.064550
O	-2.205370	-2.007605	-0.718314
N	-0.944768	-0.516700	0.417040
N	-1.682579	2.477795	-1.166031
C	-4.145488	0.453995	0.300825
C	-2.967931	0.255847	-0.709552
C	-4.947640	-0.843034	0.391903
C	-3.635919	0.842839	1.685747
C	-5.053855	1.558529	-0.241120
C	-1.994874	-0.868693	-0.334800
C	0.099995	-1.440561	0.829454
C	1.435346	-0.748427	0.651083
C	-2.255222	1.502209	-0.956762
C	-0.163571	-1.966336	2.232247
C	1.911408	-0.419411	-0.619238
C	2.234285	-0.391065	1.731640
C	3.119427	0.229017	-0.814440
C	3.448548	0.258161	1.571250
C	3.880871	0.562371	0.293449
H	-3.408212	-0.037407	-1.667689
H	-5.293303	-1.174705	-0.588850
H	-4.381017	-1.656969	0.844016
H	-5.829454	-0.681070	1.013831
H	-4.482331	1.042670	2.344979
H	-3.048841	0.048570	2.149785
H	-3.024893	1.748282	1.663726
H	-5.932043	1.664698	0.397592
H	-5.404490	1.331694	-1.250102
H	-4.556111	2.529655	-0.268714
H	0.064967	-2.289740	0.144014
H	-0.864721	0.432126	0.753348
H	0.610989	-2.667587	2.543776
H	-1.115348	-2.497218	2.243082
H	-0.221840	-1.164677	2.969450
H	1.911562	-0.622593	2.737411
H	3.459473	0.466313	-1.813274
H	4.042572	0.518945	2.436350

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	1.731730
Cl2	C20	1.729141
O3	C11	1.220046
N4	C12	1.454350
N4	H32	1.009842
N4	C11	1.338613
N5	C14	1.150427
C6	C10	1.529323
C6	C9	1.526063
C6	C8	1.527752
C6	C7	1.564214
C7	C11	1.533581
C7	H21	1.094473
C7	C14	1.456875
C8	H23	1.089935
C8	H24	1.091157
C8	H22	1.091497
C9	H27	1.092550
C9	H25	1.091299
C9	H26	1.091263
C10	H28	1.091072
C10	H30	1.091603
C10	H29	1.091991
C12	C15	1.521097
C12	H31	1.091861
C12	C13	1.514605
C13	C16	1.395923
C13	C17	1.390545
C15	H34	1.089877
C15	H33	1.090297
C15	H35	1.090651
C16	C18	1.384873
C17	C19	1.386237
C17	H36	1.081356
C18	C20	1.385041
C18	H37	1.081485
C19	H38	1.081328
C19	C20	1.382831

Solvation input


CPCM Dielectric	-0.03104434Eh
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	-1687.69684331	Eh
Nuclear Repulsion	1821.57690949	Eh
Electronic Energy	-3509.27375280	Eh
One Electron Energy	-5932.22421085	Eh
Two Electron Energy	2422.95045805	Eh
Potential Energy	-3370.55727443	Eh
Kinetic Energy	1682.86043112	Eh
Virial Ratio	2.00287392
Dispersion correction	-0.021690271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.15023	43.44633	-0.70389
y	-3.52045	3.25581	-0.26464
z	18.36773	-16.10836	2.25937
μ [Debye]			6.05261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69684331	Eh
Final Single Point Energy	-1687.71853358
CPCM Dielectric	-0.03104434	Eh
Nuclear Repulsion	1821.57690949	Eh
Dispersion correction	-0.021690271	Eh

Report data

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