pyrifenox_Z_CONF10_gas

Title:	pyrifenox_Z_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212934
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_CONF10_gas
Cl	-0.899280	-1.571132	2.510695
Cl	-4.326539	1.082116	-0.642195
O	0.610087	-3.039308	-0.873362
N	1.545318	-2.345831	-0.175316
N	3.399916	2.119288	-1.431896
C	2.079100	-0.379694	1.044877
C	1.117094	-1.240028	0.273638
C	-0.246776	-0.707982	0.038929
C	2.302781	0.930747	0.340790
C	-1.235243	-0.781194	1.011080
C	-0.556313	-0.072671	-1.158706
C	1.602675	2.080043	0.679584
C	3.188459	1.017986	-0.729706
C	-2.494492	-0.236503	0.815588
C	-1.804171	0.481096	-1.380963
C	-2.765443	0.394124	-0.386446
C	1.815452	3.240980	-0.045519
C	2.723235	3.207322	-1.092584
C	1.152371	-4.265117	-1.309756
H	1.682801	-0.200151	2.047811
H	3.016309	-0.925897	1.159395
H	0.201706	-0.002051	-1.927277
H	0.895136	2.065316	1.500191
H	3.752084	0.139690	-1.032494
H	-3.249022	-0.307286	1.585818
H	-2.026916	0.975876	-2.315452
H	1.287172	4.153941	0.192847
H	2.914074	4.096319	-1.683559
H	0.356759	-4.769755	-1.854458
H	1.463624	-4.893135	-0.471824
H	2.005084	-4.119768	-1.977484

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	1.727923
Cl2	C16	1.725039
O3	C19	1.409652
O3	N4	1.357511
N4	C7	1.267965
N5	C18	1.325461
N5	C13	1.323122
C6	C9	1.504336
C6	C7	1.503476
C6	H20	1.093236
C6	H21	1.090785
C7	C8	1.482667
C8	C11	1.390598
C8	C10	1.388346
C9	C13	1.392120
C9	C12	1.387736
C10	C14	1.385862
C11	C15	1.383187
C11	H22	1.081795
C12	C17	1.385216
C12	H23	1.083616
C13	H24	1.086627
C14	C16	1.384193
C14	H25	1.080546
C15	C16	1.385883
C15	H26	1.080598
C17	C18	1.386199
C17	H27	1.081386
C18	H28	1.084429
C19	H31	1.092752
C19	H30	1.092435
C19	H29	1.088282

Total SCF energy

	Value	Units
Total Energy	-1645.84614447	Eh
Nuclear Repulsion	1624.72077924	Eh
Electronic Energy	-3270.56692371	Eh
One Electron Energy	-5484.70296953	Eh
Two Electron Energy	2214.13604583	Eh
Potential Energy	-3287.33732653	Eh
Kinetic Energy	1641.49118206	Eh
Virial Ratio	2.00265305
Dispersion correction	-0.016013834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91586	-19.18320	-0.26733
y	-2.10112	2.09136	-0.00976
z	-7.07301	7.27324	0.20023
μ [Debye]			0.84933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84614447	Eh
Final Single Point Energy	-1645.86215831
Nuclear Repulsion	1624.72077924	Eh
Dispersion correction	-0.016013834	Eh

Report data

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