clomeprop_CONF33_octanol

Title:	clomeprop_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377898
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF33_octanol
Cl	-2.559811	-2.653679	0.034791
Cl	-4.259690	2.461116	-0.519403
O	-0.090972	-1.389520	0.937017
O	2.172092	-1.147481	-1.755622
N	2.355993	-0.330605	0.367256
C	0.651787	-1.985891	-0.126170
C	-1.053551	-0.501417	0.571288
C	1.798010	-1.091777	-0.598763
C	1.195367	-3.310849	0.370786
C	-3.324723	-0.079582	-0.242249
C	-2.291995	-0.948334	0.117168
C	-0.836128	0.861820	0.689502
C	3.411258	0.584753	0.280948
C	-3.054801	1.283164	-0.110640
C	-1.837843	1.753508	0.355783
C	-4.631051	-0.622565	-0.728475
C	4.150066	0.826519	-0.877375
C	3.718095	1.292351	1.445525
C	5.170921	1.767459	-0.852214
C	4.739680	2.225521	1.454510
C	5.474560	2.472011	0.302408
H	0.013483	-2.152824	-0.998339
H	1.835887	-3.181500	1.244136
H	1.780756	-3.793521	-0.411054
H	0.376674	-3.978545	0.637494
H	1.947919	-0.418531	1.286940
H	0.109820	1.234414	1.058200
H	-1.665879	2.816116	0.455552
H	-5.107806	-1.237305	0.036140
H	-4.489374	-1.251719	-1.607877
H	-5.328565	0.164820	-0.997575
H	3.943217	0.295766	-1.791929
H	3.151143	1.110831	2.351760
H	5.735874	1.945121	-1.758319
H	4.959456	2.762386	2.368159
H	6.272873	3.202161	0.306313

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	1.728211
Cl2	C14	1.733902
O3	C7	1.359795
O3	C6	1.427486
O4	C8	1.217113
N5	C13	1.399612
N5	H26	1.009987
N5	C8	1.350526
C6	C9	1.515902
C6	H22	1.093608
C6	C8	1.528598
C7	C12	1.385519
C7	C11	1.392732
C9	H23	1.090751
C9	H24	1.089461
C9	H25	1.089591
C10	C14	1.395441
C10	C16	1.495907
C10	C11	1.396581
C12	C15	1.381995
C12	H27	1.081472
C13	C17	1.394991
C13	C18	1.396812
C14	C15	1.385554
C15	H28	1.081046
C16	H30	1.090530
C16	H29	1.090796
C16	H31	1.085779
C17	C19	1.388577
C17	H32	1.077448
C18	C20	1.383663
C18	H33	1.084272
C19	H34	1.082480
C19	C21	1.386269
C20	H35	1.082257
C20	C21	1.388577
C21	H36	1.081868

Solvation input


CPCM Dielectric	-0.02258095Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1744.46252120	Eh
Nuclear Repulsion	1874.78963955	Eh
Electronic Energy	-3619.25216075	Eh
One Electron Energy	-6117.42424154	Eh
Two Electron Energy	2498.17208079	Eh
Potential Energy	-3483.99952745	Eh
Kinetic Energy	1739.53700625	Eh
Virial Ratio	2.00283151
Dispersion correction	-0.017720806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97770	-21.93129	0.04641
y	-2.10343	2.30535	0.20192
z	2.62495	-1.18637	1.43858
μ [Debye]			3.69432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.4625212	Eh
Final Single Point Energy	-1744.48024201
CPCM Dielectric	-0.02258095	Eh
Nuclear Repulsion	1874.78963955	Eh
Dispersion correction	-0.017720806	Eh

Report data

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