pyrifenox_E_CONF9_gas

Title:	pyrifenox_E_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213067
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_CONF9_gas
Cl	-0.098730	0.496415	1.893269
Cl	-4.492775	-1.963124	0.092413
O	3.443960	-0.943712	0.069459
N	2.145459	-1.302080	0.267491
N	-0.140660	3.488377	-0.901066
C	1.678267	0.268774	-1.600783
C	1.338308	-0.732787	-0.526727
C	-0.099009	-1.043358	-0.334667
C	1.396273	1.657638	-1.092921
C	-0.839285	-0.530993	0.726614
C	-0.761001	-1.838026	-1.265137
C	2.304972	2.331173	-0.286469
C	0.188476	2.291708	-1.361480
C	-2.191486	-0.809173	0.863644
C	-2.106355	-2.135316	-1.147271
C	-2.812553	-1.613396	-0.075382
C	1.974370	3.584439	0.196292
C	0.737229	4.117532	-0.136547
C	4.271851	-1.638078	0.976412
H	2.719144	0.176051	-1.907791
H	1.059603	0.067732	-2.478392
H	-0.201717	-2.244573	-2.098447
H	3.253551	1.872670	-0.036714
H	-0.552618	1.798754	-1.984528
H	-2.750402	-0.398130	1.691856
H	-2.598955	-2.763377	-1.875637
H	2.658014	4.139956	0.823599
H	0.444575	5.095828	0.228947
H	4.213509	-2.719444	0.833512
H	4.020674	-1.405102	2.013569
H	5.288673	-1.307193	0.772232

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	1.721939
Cl2	C16	1.724416
O3	C19	1.410713
O3	N4	1.361525
N4	C7	1.267426
N5	C13	1.323755
N5	C18	1.323259
C6	C7	1.507413
C6	C9	1.505453
C6	H21	1.092410
C6	H20	1.089163
C7	C8	1.482977
C8	C10	1.391705
C8	C11	1.391224
C9	C13	1.390303
C9	C12	1.389154
C10	C14	1.387303
C11	C15	1.382842
C11	H22	1.082813
C12	C17	1.383124
C12	H23	1.082776
C13	H24	1.086468
C14	C16	1.383571
C14	H25	1.080407
C15	C16	1.385663
C15	H26	1.080570
C17	C18	1.387619
C17	H27	1.081426
C18	H28	1.084571
C19	H29	1.092326
C19	H30	1.092274
C19	H31	1.088624

Total SCF energy

	Value	Units
Total Energy	-1645.84350530	Eh
Nuclear Repulsion	1636.93710104	Eh
Electronic Energy	-3282.78060634	Eh
One Electron Energy	-5509.50771412	Eh
Two Electron Energy	2226.72710778	Eh
Potential Energy	-3287.32981818	Eh
Kinetic Energy	1641.48631288	Eh
Virial Ratio	2.00265442
Dispersion correction	-0.016476652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.71946	-21.53921	1.18025
y	3.76331	-4.24273	-0.47942
z	-6.37169	6.09348	-0.27821
μ [Debye]			3.31434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8435053	Eh
Final Single Point Energy	-1645.85998195
Nuclear Repulsion	1636.93710104	Eh
Dispersion correction	-0.016476652	Eh

Report data

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