pyrifenox_Z_CONF30_octanol

Title:	pyrifenox_Z_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212873
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_Z_CONF30_octanol
Cl	-0.683529	0.445391	-2.311318
Cl	-5.344182	-0.904099	-0.030361
O	0.863851	-2.235223	0.267202
N	1.421676	-1.001372	0.408912
N	4.618451	1.776996	1.656465
C	1.043115	1.353026	0.577663
C	0.569783	-0.062380	0.399350
C	-0.891858	-0.282238	0.280919
C	2.531135	1.510303	0.503868
C	-1.567433	-0.059474	-0.912128
C	-1.628582	-0.716264	1.377995
C	3.203605	1.497996	-0.712298
C	3.296882	1.653403	1.653452
C	-2.936500	-0.241710	-1.024313
C	-2.996509	-0.910009	1.296506
C	-3.636760	-0.668032	0.091415
C	4.581483	1.627775	-0.724265
C	5.244068	1.761186	0.487200
C	1.872814	-3.226150	0.300100
H	0.558042	1.983506	-0.172844
H	0.669138	1.713822	1.541518
H	-1.125096	-0.902496	2.317603
H	2.655802	1.388185	-1.640745
H	2.810769	1.668685	2.624397
H	-3.441321	-0.061959	-1.963297
H	-3.551178	-1.246597	2.161135
H	5.136663	1.625134	-1.652484
H	6.323361	1.862714	0.511264
H	2.581185	-3.114768	-0.524633
H	1.361916	-4.182428	0.198070
H	2.421197	-3.218495	1.245203

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	1.730291
Cl2	C16	1.727960
O3	C19	1.414576
O3	N4	1.361484
N4	C7	1.267880
N5	C13	1.327339
N5	C18	1.326208
C6	C7	1.503068
C6	C9	1.498127
C6	H21	1.095011
C6	H20	1.093646
C7	C8	1.482821
C8	C11	1.390941
C8	C10	1.389024
C9	C12	1.389758
C9	C13	1.388665
C10	C14	1.385691
C11	C15	1.383980
C11	H22	1.082148
C12	C17	1.384028
C12	H23	1.083587
C13	H24	1.085944
C14	C16	1.384545
C14	H25	1.081132
C15	C16	1.385900
C15	H26	1.080987
C17	C18	1.387251
C17	H27	1.081583
C18	H28	1.084325
C19	H29	1.092877
C19	H31	1.092704
C19	H30	1.088988

Solvation input


CPCM Dielectric	-0.02055990Eh
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	-1645.86319553	Eh
Nuclear Repulsion	1584.60942225	Eh
Electronic Energy	-3230.47261777	Eh
One Electron Energy	-5405.07270043	Eh
Two Electron Energy	2174.60008265	Eh
Potential Energy	-3287.31940386	Eh
Kinetic Energy	1641.45620833	Eh
Virial Ratio	2.00268480
Dispersion correction	-0.014678201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.36061	-23.96730	-0.60670
y	-1.60494	1.37626	-0.22868
z	7.57308	-7.87034	-0.29726
μ [Debye]			1.81295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86319553	Eh
Final Single Point Energy	-1645.87787373
CPCM Dielectric	-0.0205599	Eh
Nuclear Repulsion	1584.60942225	Eh
Dispersion correction	-0.014678201	Eh

Report data

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