bixlozone_CONF4_octanol

Title:	bixlozone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369767
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_CONF4_octanol
Cl	-1.156030	2.794068	-0.304824
Cl	-4.444427	-1.404263	-0.681639
O	1.861323	1.036753	-0.733402
O	2.745927	-1.202976	1.733037
N	1.819952	0.507738	0.546801
C	3.391019	-0.727328	-0.597473
C	2.437334	0.002332	-1.535139
C	2.638743	-0.543856	0.712754
C	3.546322	-2.197826	-0.941985
C	4.751360	-0.035207	-0.494992
C	0.716774	0.930112	1.362126
C	-0.592546	0.393491	0.845594
C	-1.485783	1.138371	0.083615
C	-0.924447	-0.934085	1.107046
C	-2.674461	0.598466	-0.388475
C	-2.096386	-1.503917	0.644674
C	-2.965245	-0.722755	-0.100890
H	2.921029	0.475990	-2.389048
H	1.646922	-0.668567	-1.894149
H	4.197059	-2.701805	-0.227089
H	2.586559	-2.716267	-0.949811
H	3.994312	-2.309146	-1.930888
H	5.295050	-0.140087	-1.435299
H	4.657857	1.030464	-0.279805
H	5.357699	-0.484470	0.292570
H	0.716746	2.016998	1.438379
H	0.907254	0.546636	2.364168
H	-0.244273	-1.537717	1.695578
H	-3.357296	1.201037	-0.971195
H	-2.328229	-2.536148	0.867804

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	1.732326
Cl2	C17	1.729075
O3	N5	1.385817
O3	C7	1.429894
O4	C8	1.219387
N5	C8	1.343060
N5	C11	1.435324
C6	C8	1.521932
C6	C9	1.518279
C6	C10	1.529726
C6	C7	1.523528
C7	H18	1.089713
C7	H19	1.097153
C9	H22	1.091337
C9	H21	1.090865
C9	H20	1.090197
C10	H25	1.090751
C10	H24	1.091193
C10	H23	1.091227
C11	C12	1.506349
C11	H27	1.089690
C11	H26	1.089558
C12	C13	1.390443
C12	C14	1.393188
C13	C15	1.388280
C14	C16	1.382728
C14	H28	1.083226
C15	H29	1.081165
C15	C17	1.383071
C16	H30	1.081221
C16	C17	1.386000

Solvation input


CPCM Dielectric	-0.02166933Eh
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	-1590.77221710	Eh
Nuclear Repulsion	1457.92269169	Eh
Electronic Energy	-3048.69490880	Eh
One Electron Energy	-5080.03233386	Eh
Two Electron Energy	2031.33742507	Eh
Potential Energy	-3177.33252657	Eh
Kinetic Energy	1586.56030947	Eh
Virial Ratio	2.00265474
Dispersion correction	-0.015358966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03123	-31.66718	0.36405
y	-9.29412	9.27658	-0.01755
z	-1.64282	0.63478	-1.00804
μ [Debye]			2.72457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7722171	Eh
Final Single Point Energy	-1590.78757607
CPCM Dielectric	-0.02166933	Eh
Nuclear Repulsion	1457.92269169	Eh
Dispersion correction	-0.015358966	Eh

Report data

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