pyrifenox_E_CONF13_octanol

Title:	pyrifenox_E_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213062
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_CONF13_octanol
Cl	0.239299	-0.435654	2.419377
Cl	-4.434089	-1.259862	-0.033486
O	3.571843	-1.414966	0.103456
N	2.232181	-1.579254	0.265861
N	-0.220204	3.319831	-1.835689
C	2.029459	0.350738	-1.287353
C	1.528258	-0.749731	-0.388461
C	0.059678	-0.897014	-0.255287
C	1.289801	1.634674	-1.037456
C	-0.615115	-0.778583	0.957346
C	-0.703737	-1.113869	-1.399891
C	1.394797	2.303300	0.176910
C	0.461619	2.194315	-2.002809
C	-1.995612	-0.889813	1.035415
C	-2.080686	-1.232338	-1.351081
C	-2.714222	-1.120015	-0.124398
C	0.685920	3.477406	0.365222
C	-0.107914	3.945131	-0.671229
C	4.275270	-2.292807	0.961968
H	3.099716	0.499722	-1.146248
H	1.899895	0.045010	-2.330280
H	-0.208718	-1.205679	-2.358137
H	2.027349	1.914765	0.966090
H	0.351536	1.704900	-2.966091
H	-2.499027	-0.792788	1.987259
H	-2.645079	-1.409940	-2.255619
H	0.745215	4.023688	1.296710
H	-0.676549	4.860856	-0.553979
H	4.071044	-2.082044	2.014321
H	5.332956	-2.123748	0.767171
H	4.039915	-3.339296	0.754366

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	1.727761
Cl2	C16	1.727937
O3	C19	1.415082
O3	N4	1.359434
N4	C7	1.269548
N5	C13	1.326498
N5	C18	1.326490
C6	C7	1.506732
C6	C9	1.502676
C6	H21	1.094510
C6	H20	1.089751
C7	C8	1.481943
C8	C11	1.392820
C8	C10	1.392785
C9	C12	1.390241
C9	C13	1.389601
C10	C14	1.387169
C11	C15	1.382898
C11	H22	1.082455
C12	C17	1.384375
C12	H23	1.083460
C13	H24	1.086074
C14	C16	1.383676
C14	H25	1.081133
C15	C16	1.385184
C15	H26	1.080866
C17	C18	1.386784
C17	H27	1.081485
C18	H28	1.084272
C19	H31	1.092534
C19	H29	1.092509
C19	H30	1.088681

Solvation input


CPCM Dielectric	-0.02011641Eh
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	-1645.86151609	Eh
Nuclear Repulsion	1633.22985623	Eh
Electronic Energy	-3279.09137232	Eh
One Electron Energy	-5502.42558854	Eh
Two Electron Energy	2223.33421622	Eh
Potential Energy	-3287.31721137	Eh
Kinetic Energy	1641.45569527	Eh
Virial Ratio	2.00268409
Dispersion correction	-0.016112659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43493	-19.20933	1.22559
y	4.17863	-4.47107	-0.29243
z	-6.80010	6.80792	0.00783
μ [Debye]			3.20272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86151609	Eh
Final Single Point Energy	-1645.87762875
CPCM Dielectric	-0.02011641	Eh
Nuclear Repulsion	1633.22985623	Eh
Dispersion correction	-0.016112659	Eh

Report data

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