pyrifenox_Z_CONF4_octanol

Title:	pyrifenox_Z_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434304
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF4_octanol
Cl	-0.930910	-1.369732	2.520560
Cl	-4.190198	1.217383	-0.858501
O	0.653592	-3.037805	-0.850379
N	1.577164	-2.346829	-0.128892
N	3.415661	2.236075	-1.268032
C	2.093647	-0.373360	1.094038
C	1.147820	-1.233570	0.302498
C	-0.200397	-0.689414	0.010937
C	2.288333	0.957391	0.420482
C	-1.206142	-0.658298	0.967905
C	-0.466979	-0.129291	-1.234651
C	1.511839	2.063629	0.740642
C	3.222883	1.107793	-0.598537
C	-2.439022	-0.076299	0.717034
C	-1.687834	0.457113	-1.515968
C	-2.662263	0.480009	-0.530638
C	1.700673	3.247652	0.046759
C	2.663790	3.282880	-0.948958
C	1.221342	-4.238097	-1.339970
H	1.697645	-0.221141	2.101246
H	3.043153	-0.900102	1.199371
H	0.300593	-0.137258	-1.997342
H	0.769302	2.004525	1.527690
H	3.849426	0.267194	-0.882560
H	-3.206662	-0.062345	1.478348
H	-1.871282	0.892405	-2.488207
H	1.114375	4.128089	0.271944
H	2.835750	4.193986	-1.511004
H	1.538006	-4.899506	-0.529526
H	2.071499	-4.047385	-1.999463
H	0.437481	-4.732152	-1.911528

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	C10	1.729922
Cl2	C16	1.727947
O3	N4	1.360506
O3	C19	1.415182
N4	C7	1.268771
N5	C13	1.326049
N5	C18	1.327750
C6	C7	1.503691
C6	H21	1.090923
C6	H20	1.092912
C6	C9	1.504154
C7	C8	1.482836
C8	C10	1.388625
C8	C11	1.391508
C9	C13	1.390829
C9	C12	1.388959
C10	C14	1.386237
C11	H22	1.082094
C11	C15	1.383292
C12	C17	1.385295
C12	H23	1.083651
C13	H24	1.086201
C14	C16	1.384197
C14	H25	1.081233
C15	C16	1.385969
C15	H26	1.080917
C17	C18	1.385744
C17	H27	1.081491
C18	H28	1.084242
C19	H29	1.092958
C19	H30	1.092735
C19	H31	1.088672

Solvation input


CPCM Dielectric	-0.01873359Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1645.86309816	Eh
Nuclear Repulsion	1628.53317995	Eh
Electronic Energy	-3274.39627810	Eh
One Electron Energy	-5492.66966592	Eh
Two Electron Energy	2218.27338782	Eh
Potential Energy	-3287.32394967	Eh
Kinetic Energy	1641.46085152	Eh
Virial Ratio	2.00268191
Dispersion correction	-0.016170202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.77515	-19.22050	-0.44534
y	-2.88485	2.97260	0.08775
z	-6.65626	6.91945	0.26319
μ [Debye]			1.33366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86309816	Eh
Final Single Point Energy	-1645.87926836
CPCM Dielectric	-0.01873359	Eh
Nuclear Repulsion	1628.53317995	Eh
Dispersion correction	-0.016170202	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License