pyrifenox_E_CONF80_gas

Title:	pyrifenox_E_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213069
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_CONF80_gas
Cl	-1.467315	1.180751	0.579559
Cl	-4.301096	-3.340023	0.783103
O	3.094262	-0.630572	-0.241890
N	1.920681	-1.178282	0.154302
N	2.296897	4.075671	-1.315116
C	1.000363	0.559843	-1.316016
C	0.908586	-0.593297	-0.353001
C	-0.390023	-1.232876	-0.047165
C	1.562973	1.851316	-0.774166
C	-1.527970	-0.529095	0.344259
C	-0.504372	-2.619509	-0.148834
C	1.812970	2.096651	0.567552
C	1.831092	2.888340	-1.663899
C	-2.731379	-1.166659	0.600987
C	-1.691746	-3.279749	0.104747
C	-2.804968	-2.542371	0.473692
C	2.301088	3.336245	0.948240
C	2.525313	4.292857	-0.028124
C	4.173268	-1.270625	0.402589
H	1.629493	0.234831	-2.151880
H	0.015096	0.751285	-1.744024
H	0.366221	-3.187782	-0.445206
H	1.624992	1.336978	1.315343
H	1.655765	2.741270	-2.726824
H	-3.594754	-0.594204	0.908301
H	-1.753191	-4.354487	0.009917
H	2.504119	3.557151	1.987329
H	2.906345	5.273192	0.235912
H	4.209954	-2.336880	0.168061
H	4.127596	-1.148270	1.486859
H	5.074813	-0.790365	0.028185

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	1.727026
Cl2	C16	1.723480
O3	C19	1.410417
O3	N4	1.354344
N4	C7	1.274323
N5	C18	1.325025
N5	C13	1.322263
C6	C9	1.509316
C6	C7	1.505175
C6	H20	1.095493
C6	H21	1.091142
C7	C8	1.479521
C8	C11	1.395050
C8	C10	1.394075
C9	C13	1.392455
C9	C12	1.386685
C10	C14	1.385854
C11	C15	1.382055
C11	H22	1.081066
C12	C17	1.385560
C12	H23	1.082419
C13	H24	1.087280
C14	C16	1.383547
C14	H25	1.080538
C15	C16	1.385319
C15	H26	1.080662
C17	C18	1.385161
C17	H27	1.081539
C18	H28	1.084416
C19	H29	1.092359
C19	H30	1.092107
C19	H31	1.087939

Total SCF energy

	Value	Units
Total Energy	-1645.84447028	Eh
Nuclear Repulsion	1601.40859906	Eh
Electronic Energy	-3247.25306934	Eh
One Electron Energy	-5438.14001987	Eh
Two Electron Energy	2190.88695053	Eh
Potential Energy	-3287.31709115	Eh
Kinetic Energy	1641.47262088	Eh
Virial Ratio	2.00266337
Dispersion correction	-0.015203261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39889	-25.00542	0.39347
y	4.96743	-5.92445	-0.95703
z	-3.19223	3.46914	0.27691
μ [Debye]			2.72268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84447028	Eh
Final Single Point Energy	-1645.85967354
Nuclear Repulsion	1601.40859906	Eh
Dispersion correction	-0.015203261	Eh

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