pyrifenox_E_CONF58_gas

Title:	pyrifenox_E_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213086
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_CONF58_gas
Cl	-0.655392	-2.091630	-2.164659
Cl	-4.448897	-1.753156	1.596068
O	3.268131	-0.497105	0.074670
N	2.039894	-0.919553	0.467940
N	2.814956	3.755747	-0.277673
C	1.273046	0.505538	-1.400833
C	1.101090	-0.464253	-0.256740
C	-0.264664	-0.817533	0.189737
C	1.403115	1.905515	-0.858446
C	-1.159020	-1.518635	-0.614510
C	-0.700229	-0.433915	1.455154
C	0.293454	2.614336	-0.413875
C	2.640170	2.536239	-0.761470
C	-2.445653	-1.812064	-0.194073
C	-1.979704	-0.714755	1.901055
C	-2.847111	-1.399016	1.065446
C	0.464656	3.888830	0.099543
C	1.747082	4.414072	0.146520
C	4.256691	-1.033471	0.926109
H	2.148584	0.244688	-1.996068
H	0.409701	0.450441	-2.063548
H	-0.015442	0.104155	2.096371
H	-0.696141	2.176350	-0.474124
H	3.533034	2.022281	-1.100675
H	-3.118086	-2.364675	-0.834447
H	-2.299201	-0.403785	2.885481
H	-0.378455	4.468160	0.450350
H	1.919508	5.410189	0.539118
H	4.120789	-0.705571	1.958856
H	5.209296	-0.658420	0.557160
H	4.265851	-2.125182	0.898564

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	1.727694
Cl2	C16	1.724150
O3	C19	1.410634
O3	N4	1.357089
N4	C7	1.270359
N5	C18	1.324268
N5	C13	1.323559
C6	C7	1.509640
C6	C9	1.506996
C6	H20	1.090373
C6	H21	1.089767
C7	C8	1.479673
C8	C10	1.392203
C8	C11	1.392178
C9	C13	1.391949
C9	C12	1.389755
C10	C14	1.385024
C11	C15	1.383747
C11	H22	1.081486
C12	C17	1.384645
C12	H23	1.083863
C13	H24	1.084628
C14	C16	1.384978
C14	H25	1.080566
C15	C16	1.385226
C15	H26	1.080683
C17	C18	1.386615
C17	H27	1.081446
C18	H28	1.084487
C19	H31	1.092097
C19	H29	1.092041
C19	H30	1.088229

Total SCF energy

	Value	Units
Total Energy	-1645.84633463	Eh
Nuclear Repulsion	1598.67987547	Eh
Electronic Energy	-3244.52621010	Eh
One Electron Energy	-5432.56188456	Eh
Two Electron Energy	2188.03567447	Eh
Potential Energy	-3287.32368970	Eh
Kinetic Energy	1641.47735507	Eh
Virial Ratio	2.00266161
Dispersion correction	-0.015358869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09250	-21.36739	-0.27488
y	13.36274	-13.40816	-0.04542
z	3.44201	-3.23812	0.20389
μ [Debye]			0.87755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84633463	Eh
Final Single Point Energy	-1645.8616935
Nuclear Repulsion	1598.67987547	Eh
Dispersion correction	-0.015358869	Eh

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