pyrifenox_E_CONF41_octanol

Title:	pyrifenox_E_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213037
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_CONF41_octanol
Cl	-0.543911	-2.208600	-2.098093
Cl	-4.440170	-1.397326	1.486175
O	3.391178	-0.668103	0.162432
N	2.127819	-1.017575	0.518599
N	2.487450	3.743155	0.018828
C	1.456935	0.407510	-1.396100
C	1.231045	-0.536526	-0.242002
C	-0.162321	-0.803735	0.182621
C	1.369820	1.819633	-0.878932
C	-1.068936	-1.505113	-0.607342
C	-0.615290	-0.309732	1.402996
C	0.145081	2.458281	-0.720646
C	2.508754	2.518696	-0.490084
C	-2.385333	-1.695047	-0.220904
C	-1.923619	-0.487656	1.819002
C	-2.799158	-1.174007	0.994262
C	0.111080	3.735757	-0.186434
C	1.308779	4.334255	0.170918
C	4.326225	-1.284739	1.027576
H	2.422020	0.227657	-1.868332
H	0.693171	0.251364	-2.157997
H	0.069715	0.236855	2.037198
H	-0.773954	1.967743	-1.018349
H	3.486403	2.062121	-0.603596
H	-3.069165	-2.246875	-0.850658
H	-2.251101	-0.089032	2.768844
H	-0.824793	4.260491	-0.051385
H	1.315899	5.332431	0.594087
H	4.183344	-0.975057	2.065343
H	5.309369	-0.957748	0.693903
H	4.276037	-2.374268	0.968154

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	1.729995
Cl2	C16	1.727649
O3	C19	1.415283
O3	N4	1.358330
N4	C7	1.270482
N5	C18	1.327327
N5	C13	1.326177
C6	C7	1.508036
C6	C9	1.506368
C6	H21	1.090048
C6	H20	1.089376
C7	C8	1.480937
C8	C11	1.392313
C8	C10	1.392093
C9	C13	1.391784
C9	C12	1.390292
C10	C14	1.385031
C11	C15	1.384356
C11	H22	1.081758
C12	C17	1.385093
C12	H23	1.083457
C13	H24	1.084962
C14	C16	1.385410
C14	H25	1.081078
C15	C16	1.384862
C15	H26	1.080900
C17	C18	1.385779
C17	H27	1.081408
C18	H28	1.084195
C19	H29	1.092373
C19	H31	1.092302
C19	H30	1.088500

Solvation input


CPCM Dielectric	-0.01818707Eh
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	-1645.86307753	Eh
Nuclear Repulsion	1606.19141184	Eh
Electronic Energy	-3252.05448937	Eh
One Electron Energy	-5447.90036284	Eh
Two Electron Energy	2195.84587347	Eh
Potential Energy	-3287.31678803	Eh
Kinetic Energy	1641.45371050	Eh
Virial Ratio	2.00268626
Dispersion correction	-0.015609534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.70729	-21.22049	-0.51320
y	12.14600	-12.14790	-0.00191
z	3.20673	-3.25150	-0.04477
μ [Debye]			1.30942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86307753	Eh
Final Single Point Energy	-1645.87868706
CPCM Dielectric	-0.01818707	Eh
Nuclear Repulsion	1606.19141184	Eh
Dispersion correction	-0.015609534	Eh

Report data

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