pyrifenox_Z_CONF23_octanol

Title:	pyrifenox_Z_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212878
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_CONF23_octanol
Cl	-0.958465	-1.789386	-2.370158
Cl	-4.483867	0.850428	0.678536
O	0.782169	-2.766233	0.329028
N	1.658465	-1.912437	-0.259604
N	2.266376	3.584130	0.653003
C	2.062383	0.262614	-1.115619
C	1.164855	-0.766506	-0.489855
C	-0.233977	-0.386083	-0.180263
C	2.458156	1.323471	-0.125282
C	-1.284292	-0.797874	-0.994338
C	-0.534796	0.419042	0.913266
C	3.307124	1.029206	0.936365
C	1.969008	2.620777	-0.210640
C	-2.594073	-0.425187	-0.744187
C	-1.836181	0.807170	1.188760
C	-2.853419	0.378804	0.353461
C	3.627629	2.025586	1.841071
C	3.079599	3.286895	1.657196
C	1.371991	-4.043738	0.466223
H	2.952634	-0.238668	-1.500300
H	1.552085	0.718855	-1.967476
H	0.256437	0.744480	1.574907
H	3.710932	0.030308	1.053689
H	1.300369	2.890798	-1.022278
H	-3.393983	-0.754845	-1.392169
H	-2.046509	1.432615	2.044878
H	4.287482	1.832490	2.675753
H	3.309974	4.087418	2.351060
H	1.613803	-4.486663	-0.502980
H	0.632183	-4.669113	0.963571
H	2.275648	-4.010722	1.079461

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	1.726887
Cl2	C16	1.728139
O3	C19	1.413765
O3	N4	1.357700
N4	C7	1.268788
N5	C13	1.327538
N5	C18	1.325928
C6	C9	1.504268
C6	C7	1.502074
C6	H21	1.092804
C6	H20	1.091700
C7	C8	1.482329
C8	C10	1.391205
C8	C11	1.390872
C9	C12	1.390839
C9	C13	1.389084
C10	C14	1.384557
C11	C15	1.385692
C11	H22	1.081540
C12	C17	1.383470
C12	H23	1.083800
C13	H24	1.085701
C14	C16	1.385097
C14	H25	1.080931
C15	C16	1.384195
C15	H26	1.080906
C17	C18	1.387461
C17	H27	1.081382
C18	H28	1.084139
C19	H29	1.092708
C19	H31	1.092587
C19	H30	1.088928

Solvation input


CPCM Dielectric	-0.01865986Eh
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	-1645.86350401	Eh
Nuclear Repulsion	1613.50677405	Eh
Electronic Energy	-3259.37027806	Eh
One Electron Energy	-5462.77126083	Eh
Two Electron Energy	2203.40098277	Eh
Potential Energy	-3287.33562323	Eh
Kinetic Energy	1641.47211922	Eh
Virial Ratio	2.00267527
Dispersion correction	-0.015604885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54817	-21.66234	0.88583
y	-1.40303	0.61186	-0.79117
z	7.35699	-6.80244	0.55456
μ [Debye]			3.33178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86350401	Eh
Final Single Point Energy	-1645.8791089
CPCM Dielectric	-0.01865986	Eh
Nuclear Repulsion	1613.50677405	Eh
Dispersion correction	-0.015604885	Eh

Report data

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