pyrifenox_E_CONF9_water

Title:	pyrifenox_E_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212936
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF9_water
Cl	-0.162636	0.464049	1.892201
Cl	-4.511905	-2.037007	0.032742
O	3.411361	-0.924459	0.085679
N	2.113224	-1.291783	0.277967
N	-0.137073	3.459449	-0.725842
C	1.646621	0.263588	-1.605834
C	1.306054	-0.731348	-0.529315
C	-0.127952	-1.058643	-0.350640
C	1.404367	1.652628	-1.078344
C	-0.883836	-0.566668	0.709453
C	-0.771925	-1.847331	-1.299974
C	2.389431	2.352918	-0.393087
C	0.159992	2.258571	-1.206805
C	-2.233429	-0.860996	0.837572
C	-2.114730	-2.162816	-1.194108
C	-2.831839	-1.663084	-0.118751
C	2.094780	3.608506	0.110209
C	0.819404	4.115985	-0.079204
C	4.245589	-1.566113	1.032722
H	2.678216	0.155315	-1.936429
H	1.007302	0.078426	-2.470920
H	-0.207016	-2.229639	-2.140479
H	3.374455	1.924193	-0.258567
H	-0.635546	1.746168	-1.738558
H	-2.804501	-0.467183	1.666708
H	-2.589442	-2.785264	-1.939223
H	2.837869	4.187104	0.641289
H	0.560529	5.095374	0.305419
H	4.185155	-2.653781	0.957792
H	4.006950	-1.263099	2.054340
H	5.261907	-1.253616	0.801425

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	1.726673
Cl2	C16	1.727828
O3	C19	1.415820
O3	N4	1.362740
N4	C7	1.271737
N5	C18	1.328167
N5	C13	1.327283
C6	C9	1.505445
C6	C7	1.504918
C6	H21	1.091507
C6	H20	1.088671
C7	C8	1.481695
C8	C11	1.392108
C8	C10	1.391832
C9	C13	1.390014
C9	C12	1.389365
C10	C14	1.387244
C11	C15	1.383425
C11	H22	1.082465
C12	C17	1.384423
C12	H23	1.082669
C13	H24	1.085449
C14	C16	1.384194
C14	H25	1.081054
C15	C16	1.385774
C15	H26	1.080736
C17	C18	1.385639
C17	H27	1.081204
C18	H28	1.083584
C19	H30	1.092002
C19	H29	1.091920
C19	H31	1.088143

Solvation input


CPCM Dielectric	-0.02330906Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85514774	Eh
Nuclear Repulsion	1635.43780676	Eh
Electronic Energy	-3281.29295450	Eh
One Electron Energy	-5507.12172828	Eh
Two Electron Energy	2225.82877378	Eh
Potential Energy	-3287.30812906	Eh
Kinetic Energy	1641.45298132	Eh
Virial Ratio	2.00268187
Dispersion correction	-0.016464768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.04578	-21.40499	1.64079
y	4.25539	-4.87919	-0.62380
z	-6.30975	5.57909	-0.73066
μ [Debye]			4.83288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85514774	Eh
Final Single Point Energy	-1645.87161251
CPCM Dielectric	-0.02330906	Eh
Nuclear Repulsion	1635.43780676	Eh
Dispersion correction	-0.016464768	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License