bifenox_CONF2_octanol

Title:	bifenox_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365147
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF2_octanol
Cl	-1.431402	1.292425	2.280452
Cl	-5.584061	-1.426049	0.223427
O	-0.915742	2.017871	-0.533169
O	2.749542	-2.122794	-1.325086
O	1.927060	-2.350464	0.746218
O	4.593659	-0.745934	0.285856
O	5.218787	1.199931	-0.330098
N	4.363129	0.380276	-0.096377
C	1.979938	-0.200891	-0.265759
C	0.347377	1.548917	-0.437361
C	2.980181	0.765969	-0.258670
C	0.656443	0.195990	-0.349890
C	1.353901	2.509138	-0.444544
C	2.669887	2.116148	-0.353231
C	-1.979233	1.178310	-0.354176
C	2.238351	-1.675724	-0.198277
C	-2.353414	0.774653	0.922693
C	-2.722387	0.776949	-1.449721
C	-3.464622	-0.030303	1.108301
C	-3.841083	-0.021291	-1.279339
C	-4.196430	-0.421772	-0.001380
C	3.071113	-3.515375	-1.391213
H	-0.121853	-0.556920	-0.366060
H	1.100730	3.558977	-0.508287
H	3.447715	2.866207	-0.337029
H	-2.428802	1.098614	-2.440748
H	-3.751247	-0.341677	2.103432
H	-4.421392	-0.327654	-2.138481
H	3.493149	-3.674791	-2.379383
H	2.181929	-4.134755	-1.273055
H	3.808219	-3.786418	-0.635298

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	C17	1.720960
Cl2	C21	1.727608
O3	C10	1.350765
O3	C15	1.366717
O4	C22	1.430756
O4	C16	1.315632
O5	C16	1.201768
O6	N8	1.211443
O7	N8	1.207729
N8	C11	1.444868
C9	C11	1.391170
C9	C16	1.498821
C9	C12	1.384280
C10	C12	1.390534
C10	C13	1.391103
C11	C14	1.388599
C12	H23	1.082996
C13	H24	1.081814
C13	C14	1.376444
C14	H25	1.080679
C15	C17	1.390448
C15	C18	1.383325
C17	C19	1.384625
C18	H26	1.082495
C18	C20	1.384810
C19	C21	1.385707
C19	H27	1.081385
C20	C21	1.385581
C20	H28	1.081084
C22	H30	1.090065
C22	H29	1.086282
C22	H31	1.090045

Solvation input


CPCM Dielectric	-0.02810252Eh
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	-1890.21141186	Eh
Nuclear Repulsion	2015.39838389	Eh
Electronic Energy	-3905.60979575	Eh
One Electron Energy	-6600.41546481	Eh
Two Electron Energy	2694.80566906	Eh
Potential Energy	-3775.35606738	Eh
Kinetic Energy	1885.14465553	Eh
Virial Ratio	2.00268773
Dispersion correction	-0.015619093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85182	-14.72390	-1.87208
y	-5.01151	5.59767	0.58616
z	-10.92506	9.11310	-1.81196
μ [Debye]			6.78783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21141186	Eh
Final Single Point Energy	-1890.22703095
CPCM Dielectric	-0.02810252	Eh
Nuclear Repulsion	2015.39838389	Eh
Dispersion correction	-0.015619093	Eh

Report data

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