bixlozone_CONF38_octanol

Title:	bixlozone_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369769
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_CONF38_octanol
Cl	-1.240740	2.649803	-0.613330
Cl	-4.268727	-1.745769	-0.484178
O	2.268983	-0.636334	1.551075
O	2.033858	1.309683	-1.270403
N	1.891825	0.512672	0.857756
C	3.275600	-0.689548	-0.551422
C	3.488201	-1.024718	0.918924
C	2.341042	0.500299	-0.416390
C	4.559014	-0.334423	-1.279743
C	2.509973	-1.798461	-1.278822
C	0.696234	1.153538	1.339565
C	-0.568104	0.468864	0.880335
C	-1.476563	1.044413	-0.004354
C	-0.859528	-0.814606	1.341944
C	-2.619120	0.377158	-0.425372
C	-1.984323	-1.508144	0.934194
C	-2.855640	-0.901325	0.044484
H	3.640500	-2.084435	1.120958
H	4.323496	-0.452208	1.339869
H	4.357022	-0.043595	-2.310922
H	5.086724	0.487695	-0.793991
H	5.230447	-1.194332	-1.305239
H	1.590570	-2.075729	-0.759297
H	2.242668	-1.491219	-2.290506
H	3.132573	-2.691519	-1.353213
H	0.736263	2.190086	1.012716
H	0.744673	1.173389	2.428964
H	-0.194258	-1.287005	2.052214
H	-3.307867	0.850747	-1.111506
H	-2.178123	-2.502315	1.312524

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	1.733130
Cl2	C17	1.728984
O3	N5	1.393971
O3	C7	1.427217
O4	C8	1.216060
N5	C8	1.351073
N5	C11	1.439544
C6	C10	1.531334
C6	C7	1.522976
C6	C8	1.519002
C6	C9	1.517800
C7	H18	1.089501
C7	H19	1.096668
C9	H21	1.091014
C9	H20	1.090281
C9	H22	1.091291
C10	H25	1.091200
C10	H24	1.090575
C10	H23	1.091827
C11	C12	1.509378
C11	H26	1.087596
C11	H27	1.090656
C12	C13	1.392562
C12	C14	1.394742
C13	C15	1.388496
C14	C16	1.382902
C14	H28	1.081771
C15	H29	1.081406
C15	C17	1.382471
C16	H30	1.081234
C16	C17	1.385282

Solvation input


CPCM Dielectric	-0.02289628Eh
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	-1590.77078670	Eh
Nuclear Repulsion	1466.59118383	Eh
Electronic Energy	-3057.36197053	Eh
One Electron Energy	-5097.88082037	Eh
Two Electron Energy	2040.51884984	Eh
Potential Energy	-3177.32413260	Eh
Kinetic Energy	1586.55334590	Eh
Virial Ratio	2.00265824
Dispersion correction	-0.015681599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.17156	-30.02739	1.14417
y	-9.70319	8.23349	-1.46970
z	1.03968	0.39328	1.43296
μ [Debye]			5.97323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7707867	Eh
Final Single Point Energy	-1590.7864683
CPCM Dielectric	-0.02289628	Eh
Nuclear Repulsion	1466.59118383	Eh
Dispersion correction	-0.015681599	Eh

Report data

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