pyrifenox_E_CONF66_octanol

Title:	pyrifenox_E_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213010
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF66_octanol
Cl	-0.109344	-1.040044	2.889977
Cl	-4.619295	-2.210145	0.251517
O	3.105467	-0.505782	-0.651464
N	1.861074	-1.037134	-0.557222
N	2.832767	3.531083	-1.597545
C	1.425404	0.981478	0.795946
C	1.071256	-0.337475	0.152941
C	-0.323442	-0.828531	0.199768
C	1.496696	2.059142	-0.255042
C	-0.972809	-1.133063	1.393653
C	-1.039768	-0.992198	-0.983654
C	0.346875	2.552288	-0.861724
C	2.712886	2.592761	-0.668010
C	-2.290825	-1.556501	1.425131
C	-2.356537	-1.419231	-0.984313
C	-2.972415	-1.689000	0.226341
C	0.460345	3.526877	-1.839338
C	1.725823	3.982020	-2.174376
C	3.920331	-1.312403	-1.481294
H	0.669080	1.248542	1.533012
H	2.374835	0.906410	1.328831
H	-0.557848	-0.767423	-1.925758
H	-0.630988	2.186916	-0.570281
H	3.634675	2.247749	-0.211749
H	-2.770654	-1.789361	2.365524
H	-2.891073	-1.532120	-1.917093
H	-0.414579	3.931201	-2.329858
H	1.849843	4.743450	-2.936313
H	4.896962	-0.832561	-1.505798
H	3.528822	-1.369468	-2.499440
H	4.031774	-2.323264	-1.082391

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	1.730090
Cl2	C16	1.727553
O3	C19	1.415365
O3	N4	1.356367
N4	C7	1.271875
N5	C18	1.327179
N5	C13	1.326218
C6	C7	1.509474
C6	C9	1.506990
C6	H21	1.091339
C6	H20	1.089319
C7	C8	1.479362
C8	C11	1.392981
C8	C10	1.392759
C9	C13	1.390831
C9	C12	1.390448
C10	C14	1.384723
C11	C15	1.384283
C11	H22	1.081818
C12	C17	1.385073
C12	H23	1.083814
C13	H24	1.084851
C14	C16	1.385359
C14	H25	1.081110
C15	C16	1.384834
C15	H26	1.080995
C17	C18	1.385944
C17	H27	1.081471
C18	H28	1.084299
C19	H31	1.092421
C19	H30	1.092317
C19	H29	1.088419

Solvation input


CPCM Dielectric	-0.01851090Eh
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	-1645.86337132	Eh
Nuclear Repulsion	1595.23656724	Eh
Electronic Energy	-3241.09993857	Eh
One Electron Energy	-5426.01579581	Eh
Two Electron Energy	2184.91585724	Eh
Potential Energy	-3287.31267915	Eh
Kinetic Energy	1641.44930782	Eh
Virial Ratio	2.00268913
Dispersion correction	-0.015276525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.28830	-19.96531	-0.67701
y	10.73873	-10.79213	-0.05339
z	-13.39343	13.13059	-0.26284
μ [Debye]			1.85094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86337132	Eh
CPCM Dielectric	-0.0185109	Eh
Nuclear Repulsion	1595.23656724	Eh
Dispersion correction	-0.015276525	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License