bifenox_CONF6_octanol

Title:	bifenox_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365144
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_CONF6_octanol
Cl	-2.386479	1.683647	2.304952
Cl	-5.499309	-1.509843	-0.696960
O	-0.739074	1.833673	-0.087678
O	3.122849	-2.036577	1.182028
O	2.048106	-2.686053	-0.673367
O	4.750681	-0.978180	-0.837854
O	5.390549	1.022293	-0.450424
N	4.531649	0.181473	-0.565748
C	2.175048	-0.375222	-0.140048
C	0.523197	1.364935	-0.192224
C	3.154224	0.581315	-0.387666
C	0.852090	0.021086	-0.045651
C	1.509784	2.315607	-0.430974
C	2.826553	1.922462	-0.526751
C	-1.809032	0.999566	-0.233795
C	2.460686	-1.831466	0.064214
C	-2.701421	0.869033	0.822143
C	-2.052840	0.340892	-1.428225
C	-3.847433	0.101596	0.684576
C	-3.184463	-0.441772	-1.574056
C	-4.073468	-0.550465	-0.515774
C	3.471841	-3.386029	1.503694
H	0.090607	-0.718768	0.166001
H	1.241140	3.356513	-0.552213
H	3.587682	2.660187	-0.737250
H	-1.361329	0.446973	-2.254831
H	-4.543540	0.011868	1.507236
H	-3.370482	-0.951567	-2.509137
H	4.029871	-3.333360	2.434053
H	4.099566	-3.827585	0.729838
H	2.583552	-4.000228	1.649648

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	1.720903
Cl2	C21	1.728079
O3	C10	1.350546
O3	C15	1.364513
O4	C22	1.430484
O4	C16	1.315309
O5	C16	1.201901
O6	N8	1.211120
O7	N8	1.207471
N8	C11	1.445298
C9	C11	1.391066
C9	C16	1.497985
C9	C12	1.384265
C10	C12	1.391253
C10	C13	1.390731
C11	C14	1.387584
C12	H23	1.082607
C13	H24	1.081829
C13	C14	1.377540
C14	H25	1.080678
C15	C18	1.385625
C15	C17	1.388669
C17	C19	1.386084
C18	H26	1.082921
C18	C20	1.383619
C19	C21	1.384599
C19	H27	1.081381
C20	C21	1.386400
C20	H28	1.081143
C22	H29	1.086158
C22	H31	1.089771
C22	H30	1.089892

Solvation input


CPCM Dielectric	-0.02774553Eh
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	-1890.21123653	Eh
Nuclear Repulsion	1989.04031068	Eh
Electronic Energy	-3879.25154722	Eh
One Electron Energy	-6547.43486254	Eh
Two Electron Energy	2668.18331532	Eh
Potential Energy	-3775.35434783	Eh
Kinetic Energy	1885.14311129	Eh
Virial Ratio	2.00268846
Dispersion correction	-0.015179378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.53099	-17.88747	-1.35648
y	-5.89576	6.55713	0.66137
z	-1.88389	2.26064	0.37674
μ [Debye]			3.95359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21123653	Eh
Final Single Point Energy	-1890.22641591
CPCM Dielectric	-0.02774553	Eh
Nuclear Repulsion	1989.04031068	Eh
Dispersion correction	-0.015179378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License