bifenox_CONF1_octanol

Title:	bifenox_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365149
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_CONF1_octanol
Cl	-1.471072	0.868741	-2.363486
Cl	-5.533848	-1.458207	0.271644
O	-0.910466	2.129073	0.242303
O	2.443155	-2.206663	-0.462998
O	2.196130	-2.030205	1.756921
O	4.642644	-0.682440	0.469585
O	5.193105	1.240723	-0.271905
N	4.372131	0.442420	0.110503
C	1.991869	-0.092963	0.398431
C	0.354356	1.653204	0.221794
C	2.985994	0.845954	0.145939
C	0.670210	0.317046	0.441738
C	1.355799	2.589317	-0.017744
C	2.670291	2.183788	-0.056029
C	-1.965824	1.259895	0.255570
C	2.253537	-1.546687	0.658284
C	-2.356773	0.611333	-0.910866
C	-2.679392	1.066178	1.424394
C	-3.454837	-0.231960	-0.912164
C	-3.785076	0.231843	1.436687
C	-4.158522	-0.411860	0.267877
C	2.715372	-3.608086	-0.362819
H	-0.102809	-0.413847	0.643234
H	1.100356	3.628660	-0.175424
H	3.444977	2.913842	-0.240874
H	-2.371967	1.575330	2.328769
H	-3.753140	-0.734913	-1.821848
H	-4.341751	0.086358	2.351899
H	3.626802	-3.792700	0.205855
H	2.850476	-3.956723	-1.382697
H	1.883592	-4.143445	0.094549

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	1.720706
Cl2	C21	1.728114
O3	C15	1.367270
O3	C10	1.351535
O4	C22	1.431127
O4	C16	1.314837
O5	C16	1.201702
O6	N8	1.211374
O7	N8	1.207279
N8	C11	1.444116
C9	C11	1.390540
C9	C16	1.499769
C9	C12	1.384473
C10	C12	1.390488
C10	C13	1.391608
C11	C14	1.389338
C12	H23	1.082757
C13	H24	1.081826
C13	C14	1.376157
C14	H25	1.080410
C15	C18	1.383060
C15	C17	1.390700
C17	C19	1.384518
C18	H26	1.082423
C18	C20	1.385209
C19	H27	1.081421
C19	C21	1.385653
C20	H28	1.081049
C20	C21	1.385616
C22	H31	1.089795
C22	H30	1.086256
C22	H29	1.090035

Solvation input


CPCM Dielectric	-0.02786222Eh
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	-1890.21136255	Eh
Nuclear Repulsion	2018.92223438	Eh
Electronic Energy	-3909.13359693	Eh
One Electron Energy	-6607.30208560	Eh
Two Electron Energy	2698.16848866	Eh
Potential Energy	-3775.35709656	Eh
Kinetic Energy	1885.14573401	Eh
Virial Ratio	2.00268713
Dispersion correction	-0.015641178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.96565	-14.09476	-2.12911
y	-4.00810	4.53691	0.52881
z	4.83177	-5.17434	-0.34257
μ [Debye]			5.64376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21136255	Eh
Final Single Point Energy	-1890.22700373
CPCM Dielectric	-0.02786222	Eh
Nuclear Repulsion	2018.92223438	Eh
Dispersion correction	-0.015641178	Eh

Report data

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