bixlozone_CONF34_octanol

Title:	bixlozone_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369771
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
bixlozone_CONF34_octanol
Cl	-0.997325	1.536003	2.301923
Cl	-4.393902	-1.716825	-0.221213
O	1.993194	0.428482	-1.864057
O	2.384870	0.397303	1.552916
N	1.782992	0.924681	-0.580317
C	3.394466	-0.717823	-0.395514
C	3.304429	-0.130090	-1.798072
C	2.482662	0.243893	0.349620
C	2.761180	-2.110042	-0.321123
C	4.804961	-0.720571	0.163769
C	0.580256	1.689998	-0.398669
C	-0.667523	0.843884	-0.316180
C	-1.426796	0.705710	0.843230
C	-1.110183	0.162263	-1.449481
C	-2.572861	-0.076881	0.883687
C	-2.241786	-0.632805	-1.437592
C	-2.965381	-0.744345	-0.261664
H	4.052090	0.658724	-1.946507
H	3.391356	-0.863071	-2.599545
H	1.748551	-2.124636	-0.728814
H	3.360257	-2.822836	-0.890117
H	2.711734	-2.461485	0.710009
H	4.820793	-1.099492	1.185893
H	5.449703	-1.364747	-0.436480
H	5.241495	0.279325	0.167126
H	0.502438	2.394054	-1.228584
H	0.720759	2.287623	0.499153
H	-0.564408	0.266721	-2.377619
H	-3.147313	-0.160182	1.795900
H	-2.557759	-1.145883	-2.335333

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	C13	1.732518
Cl2	C17	1.728591
O3	N5	1.392260
O3	C7	1.426777
O4	C8	1.216971
N5	C8	1.348256
N5	C11	1.437108
C6	C7	1.523386
C6	C8	1.520365
C6	C9	1.531293
C6	C10	1.517334
C7	H18	1.096931
C7	H19	1.089576
C9	H22	1.090500
C9	H21	1.091202
C9	H20	1.091715
C10	H23	1.090215
C10	H24	1.091308
C10	H25	1.091039
C11	C12	1.509856
C11	H26	1.091105
C11	H27	1.087649
C12	C14	1.394606
C12	C13	1.392774
C13	C15	1.388362
C14	H28	1.081768
C14	C16	1.383040
C15	C17	1.382537
C15	H29	1.081234
C16	C17	1.385221
C16	H30	1.081215

Solvation input


CPCM Dielectric	-0.02320004Eh
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	-1590.77117296	Eh
Nuclear Repulsion	1459.06700872	Eh
Electronic Energy	-3049.83818168	Eh
One Electron Energy	-5082.79448070	Eh
Two Electron Energy	2032.95629902	Eh
Potential Energy	-3177.32218875	Eh
Kinetic Energy	1586.55101579	Eh
Virial Ratio	2.00265996
Dispersion correction	-0.015359248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.24040	-30.40836	0.83205
y	-5.36520	5.15147	-0.21373
z	-10.57378	8.37478	-2.19900
μ [Debye]			6.00080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77117296	Eh
Final Single Point Energy	-1590.78653221
CPCM Dielectric	-0.02320004	Eh
Nuclear Repulsion	1459.06700872	Eh
Dispersion correction	-0.015359248	Eh

Report data

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