pyrifenox_Z_CONF44_octanol

Title:	pyrifenox_Z_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434303
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_Z_CONF44_octanol
Cl	-0.366388	-0.595891	-2.464006
Cl	-5.271942	-0.898561	-0.311326
O	0.870093	-2.192156	0.624344
N	1.449037	-0.961904	0.558117
N	4.413854	2.231872	1.773774
C	1.100464	1.383675	0.217981
C	0.617616	-0.033325	0.330793
C	-0.839227	-0.260043	0.168792
C	2.580125	1.548278	0.384872
C	-1.395822	-0.519012	-1.077268
C	-1.687085	-0.205920	1.268454
C	3.473263	1.183941	-0.616389
C	3.114365	2.065817	1.557506
C	-2.757106	-0.714580	-1.243013
C	-3.051720	-0.400159	1.135007
C	-3.571497	-0.653375	-0.123957
C	4.830462	1.352505	-0.404880
C	5.251333	1.878129	0.808452
C	1.859113	-3.177246	0.850537
H	0.781589	1.773542	-0.754642
H	0.565587	1.987026	0.958159
H	-1.274788	-0.008183	2.249506
H	3.109883	0.777627	-1.552907
H	2.451462	2.363430	2.364799
H	-3.170803	-0.914404	-2.221825
H	-3.695085	-0.355896	2.002636
H	5.553771	1.082718	-1.162531
H	6.308120	2.022129	1.004597
H	2.399989	-3.005351	1.784181
H	2.576029	-3.231948	0.027777
H	1.331199	-4.126791	0.920056

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	1.728782
Cl2	C16	1.728218
O3	N4	1.361280
O3	C19	1.414117
N4	C7	1.266963
N5	C13	1.327787
N5	C18	1.326029
C6	C9	1.498113
C6	H21	1.094527
C6	C7	1.501252
C6	H20	1.095296
C7	C8	1.483252
C8	C11	1.389622
C8	C10	1.389075
C9	C12	1.390310
C9	C13	1.388643
C10	C14	1.385212
C11	C15	1.384834
C11	H22	1.082382
C12	C17	1.383885
C12	H23	1.083606
C13	H24	1.086156
C14	H25	1.081271
C14	C16	1.385375
C15	H26	1.081045
C15	C16	1.385380
C17	C18	1.387655
C17	H27	1.081664
C18	H28	1.084439
C19	H29	1.092605
C19	H31	1.088651
C19	H30	1.092655

Solvation input


CPCM Dielectric	-0.02066243Eh
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	-1645.86348724	Eh
Nuclear Repulsion	1583.92763129	Eh
Electronic Energy	-3229.79111854	Eh
One Electron Energy	-5403.71291861	Eh
Two Electron Energy	2173.92180008	Eh
Potential Energy	-3287.32019533	Eh
Kinetic Energy	1641.45670808	Eh
Virial Ratio	2.00268468
Dispersion correction	-0.014643428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.69827	-23.13614	-0.43787
y	1.33389	-1.60572	-0.27183
z	9.33879	-9.72299	-0.38420
μ [Debye]			1.63394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86348724	Eh
Final Single Point Energy	-1645.87813067
CPCM Dielectric	-0.02066243	Eh
Nuclear Repulsion	1583.92763129	Eh
Dispersion correction	-0.014643428	Eh

Report data

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