bifenox_CONF8_octanol

Title:	bifenox_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365142
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_CONF8_octanol
Cl	-2.667009	-0.716220	-2.475069
Cl	-5.913392	2.266932	0.599566
O	-0.991700	-0.813917	-0.105961
O	4.203122	-2.180256	-0.660592
O	3.786977	-2.474940	1.519959
O	5.072711	0.175218	0.678835
O	4.436104	2.189091	0.378508
N	4.217200	1.003907	0.456427
C	2.579441	-0.825196	0.306385
C	0.249466	-0.301993	0.029822
C	2.859636	0.539852	0.285641
C	1.267532	-1.238090	0.188576
C	0.536413	1.057953	-0.008302
C	1.845988	1.472777	0.127679
C	-2.099441	-0.037512	0.067538
C	3.611908	-1.898849	0.480127
C	-3.008249	0.060928	-0.978155
C	-2.368613	0.586106	1.275515
C	-4.190945	0.765896	-0.819256
C	-3.538363	1.306166	1.442752
C	-4.441307	1.385690	0.393392
C	5.213698	-3.192389	-0.638964
H	1.021685	-2.292613	0.208930
H	-0.239688	1.798470	-0.144739
H	2.067025	2.530144	0.105584
H	-1.666421	0.503112	2.095701
H	-4.898160	0.831470	-1.634692
H	-3.742154	1.790391	2.387684
H	6.023754	-2.928874	0.041790
H	5.599338	-3.248731	-1.653124
H	4.798609	-4.160001	-0.355738

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	1.720801
Cl2	C21	1.728042
O3	C10	1.349443
O3	C15	1.363817
O4	C22	1.430435
O4	C16	1.315281
O5	C16	1.201574
O6	N8	1.211648
O7	N8	1.207746
N8	C11	1.444817
C9	C12	1.380386
C9	C11	1.393663
C9	C16	1.499635
C10	C13	1.390412
C10	C12	1.392099
C11	C14	1.386645
C12	H23	1.082993
C13	H24	1.081348
C13	C14	1.380419
C14	H25	1.080449
C15	C18	1.385843
C15	C17	1.388919
C17	C19	1.386001
C18	H26	1.082897
C18	C20	1.383752
C19	C21	1.384681
C19	H27	1.081383
C20	C21	1.386646
C20	H28	1.081157
C22	H31	1.090316
C22	H30	1.086468
C22	H29	1.090439

Solvation input


CPCM Dielectric	-0.02876223Eh
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	-1890.21104032	Eh
Nuclear Repulsion	1956.97517883	Eh
Electronic Energy	-3847.18621915	Eh
One Electron Energy	-6483.15454865	Eh
Two Electron Energy	2635.96832950	Eh
Potential Energy	-3775.34812827	Eh
Kinetic Energy	1885.13708795	Eh
Virial Ratio	2.00269156
Dispersion correction	-0.014865098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.01987	-21.80122	-1.78135
y	-7.15447	7.15034	-0.00413
z	3.60489	-4.17261	-0.56773
μ [Debye]			4.75223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21104032	Eh
Final Single Point Energy	-1890.22590542
CPCM Dielectric	-0.02876223	Eh
Nuclear Repulsion	1956.97517883	Eh
Dispersion correction	-0.014865098	Eh

Report data

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