pyrifenox_E_CONF70_octanol

Title:	pyrifenox_E_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434370
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_E_CONF70_octanol
Cl	0.100515	-0.485000	2.561865
Cl	-4.353534	-1.063862	-0.362384
O	3.616568	-1.572238	-0.073617
N	2.268340	-1.747572	-0.144199
N	-0.269788	3.529526	0.226474
C	2.222803	0.711299	0.119702
C	1.616954	-0.662520	-0.048201
C	0.141229	-0.801388	-0.119269
C	1.307459	1.810646	-0.333454
C	-0.650592	-0.701854	1.018807
C	-0.496976	-0.995563	-1.338481
C	1.147679	2.106734	-1.682193
C	0.572001	2.564668	0.572666
C	-2.031782	-0.784087	0.962850
C	-1.876314	-1.080218	-1.428562
C	-2.630267	-0.968250	-0.272476
C	0.273786	3.112329	-2.057280
C	-0.416667	3.791174	-1.065270
C	4.275422	-2.820649	-0.159600
H	2.495095	0.852343	1.169398
H	3.159166	0.757738	-0.438752
H	0.095133	-1.074154	-2.240376
H	1.703284	1.557879	-2.433190
H	0.672677	2.377684	1.637000
H	-2.625293	-0.710575	1.863367
H	-2.351336	-1.227548	-2.388304
H	0.128327	3.369081	-3.097617
H	-1.108648	4.583986	-1.325366
H	5.340809	-2.603898	-0.119181
H	4.053523	-3.334267	-1.097201
H	4.016864	-3.473069	0.676585

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	1.729802
Cl2	C16	1.728258
O3	N4	1.361412
O3	C19	1.414218
N4	C7	1.269195
N5	C18	1.326136
N5	C13	1.326427
C6	C9	1.500589
C6	H20	1.093571
C6	H21	1.091239
C6	C7	1.510835
C7	C8	1.483947
C8	C11	1.389780
C8	C10	1.390002
C9	C13	1.389425
C9	C12	1.390070
C10	C14	1.384767
C11	C15	1.384866
C11	H22	1.081751
C12	C17	1.384052
C12	H23	1.083483
C13	H24	1.085314
C14	H25	1.081014
C14	C16	1.384966
C15	H26	1.080952
C15	C16	1.384744
C17	C18	1.386232
C17	H27	1.081379
C18	H28	1.083992
C19	H29	1.087963
C19	H30	1.091851
C19	H31	1.091654

Solvation input


CPCM Dielectric	-0.02007457Eh
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	-1645.86229863	Eh
Nuclear Repulsion	1636.13244272	Eh
Electronic Energy	-3281.99474135	Eh
One Electron Energy	-5508.20920436	Eh
Two Electron Energy	2226.21446301	Eh
Potential Energy	-3287.33106386	Eh
Kinetic Energy	1641.46876523	Eh
Virial Ratio	2.00267659
Dispersion correction	-0.016389692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.61449	-19.45817	1.15632
y	2.79964	-3.20340	-0.40376
z	-10.26645	8.78547	-1.48099
μ [Debye]			4.88489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86229863	Eh
Final Single Point Energy	-1645.87868832
CPCM Dielectric	-0.02007457	Eh
Nuclear Repulsion	1636.13244272	Eh
Dispersion correction	-0.016389692	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License