pyrifenox_E_CONF68_gas

Title:	pyrifenox_E_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213076
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_CONF68_gas
Cl	-0.757982	-1.969447	-2.196389
Cl	-4.401153	-1.844341	1.723383
O	3.235540	-0.446924	-0.038208
N	2.026270	-0.891118	0.384960
N	2.912315	3.765859	-0.317194
C	1.189356	0.594768	-1.402416
C	1.058913	-0.414737	-0.287149
C	-0.286580	-0.796731	0.195065
C	1.406254	1.968573	-0.821975
C	-1.205503	-1.472027	-0.603503
C	-0.675091	-0.474560	1.492563
C	0.364262	2.679792	-0.238871
C	2.660433	2.571647	-0.829038
C	-2.470766	-1.800031	-0.145621
C	-1.932905	-0.789589	1.975828
C	-2.825822	-1.447394	1.145865
C	0.616680	3.927833	0.305004
C	1.909545	4.425410	0.241999
C	4.260378	-1.021607	0.742682
H	2.014482	0.327139	-2.063609
H	0.283527	0.593312	-2.008438
H	0.029878	0.041451	2.130127
H	-0.636327	2.263664	-0.213922
H	3.501829	2.055337	-1.278539
H	-3.162331	-2.333267	-0.782056
H	-2.215628	-0.525798	2.984965
H	-0.172380	4.508286	0.763317
H	2.144359	5.400207	0.655320
H	4.157141	-0.761409	1.798151
H	5.194652	-0.610749	0.365163
H	4.281009	-2.109219	0.645423

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	1.727712
Cl2	C16	1.724170
O3	C19	1.410795
O3	N4	1.355992
N4	C7	1.270610
N5	C18	1.324104
N5	C13	1.323469
C6	C7	1.509946
C6	C9	1.507082
C6	H20	1.090704
C6	H21	1.089858
C7	C8	1.479460
C8	C11	1.392205
C8	C10	1.392176
C9	C13	1.391658
C9	C12	1.389817
C10	C14	1.384967
C11	C15	1.383793
C11	H22	1.081544
C12	C17	1.384601
C12	H23	1.083957
C13	H24	1.084700
C14	C16	1.385046
C14	H25	1.080580
C15	C16	1.385224
C15	H26	1.080683
C17	C18	1.386742
C17	H27	1.081477
C18	H28	1.084528
C19	H31	1.092147
C19	H29	1.091960
C19	H30	1.088206

Total SCF energy

	Value	Units
Total Energy	-1645.84628235	Eh
Nuclear Repulsion	1597.02759729	Eh
Electronic Energy	-3242.87387964	Eh
One Electron Energy	-5429.26450952	Eh
Two Electron Energy	2186.39062988	Eh
Potential Energy	-3287.32337301	Eh
Kinetic Energy	1641.47709066	Eh
Virial Ratio	2.00266174
Dispersion correction	-0.015312676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39513	-21.66497	-0.26984
y	13.36213	-13.41197	-0.04984
z	3.21657	-2.96029	0.25628
μ [Debye]			0.95437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84628235	Eh
Final Single Point Energy	-1645.86159503
Nuclear Repulsion	1597.02759729	Eh
Dispersion correction	-0.015312676	Eh

Report data

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