pyrifenox_Z_CONF41_gas

Title:	pyrifenox_Z_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212908
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_CONF41_gas
Cl	-0.820718	0.824149	-2.041841
Cl	-5.404511	-0.842525	0.176506
O	0.826270	-2.294908	-0.075464
N	1.389191	-1.107324	0.260119
N	4.738447	1.363276	1.538037
C	1.043307	1.173074	0.872432
C	0.542730	-0.186823	0.463599
C	-0.925911	-0.371474	0.376922
C	2.511334	1.374696	0.649110
C	-1.649264	0.079724	-0.719890
C	-1.626378	-0.986999	1.408146
C	3.009398	1.718632	-0.600259
C	3.431196	1.208070	1.676654
C	-3.025771	-0.057398	-0.795388
C	-3.001040	-1.135682	1.361297
C	-3.690948	-0.666584	0.254690
C	4.373406	1.886578	-0.760429
C	5.195612	1.696187	0.340938
C	1.839660	-3.249017	-0.306121
H	0.472711	1.932114	0.330399
H	0.793127	1.325083	1.928346
H	-1.081170	-1.356899	2.266482
H	2.333218	1.851354	-1.436670
H	3.085215	0.934191	2.669490
H	-3.566617	0.299605	-1.660058
H	-3.530612	-1.614429	2.172565
H	4.795365	2.159676	-1.718135
H	6.269339	1.820309	0.252619
H	2.495007	-2.953901	-1.128644
H	1.329328	-4.173211	-0.570571
H	2.448755	-3.418442	0.584881

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	1.728644
Cl2	C16	1.724345
O3	C19	1.410846
O3	N4	1.356411
N4	C7	1.266974
N5	C18	1.323962
N5	C13	1.323710
C6	C7	1.505670
C6	C9	1.498542
C6	H21	1.095742
C6	H20	1.093399
C7	C8	1.482739
C8	C11	1.390305
C8	C10	1.389178
C9	C13	1.389157
C9	C12	1.388266
C10	C14	1.385379
C11	C15	1.383473
C11	H22	1.082044
C12	C17	1.383611
C12	H23	1.083706
C13	H24	1.086479
C14	C16	1.384280
C14	H25	1.080565
C15	C16	1.385859
C15	H26	1.080648
C17	C18	1.387545
C17	H27	1.081588
C18	H28	1.084480
C19	H31	1.092514
C19	H29	1.092299
C19	H30	1.088351

Total SCF energy

	Value	Units
Total Energy	-1645.84437940	Eh
Nuclear Repulsion	1586.52089420	Eh
Electronic Energy	-3232.36527361	Eh
One Electron Energy	-5408.43359808	Eh
Two Electron Energy	2176.06832447	Eh
Potential Energy	-3287.32811126	Eh
Kinetic Energy	1641.48373186	Eh
Virial Ratio	2.00265653
Dispersion correction	-0.014735758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53565	-24.01691	-0.48126
y	-2.79574	2.55943	-0.23631
z	5.61737	-5.84854	-0.23117
μ [Debye]			1.48406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8443794	Eh
Final Single Point Energy	-1645.85911516
Nuclear Repulsion	1586.5208942	Eh
Dispersion correction	-0.014735758	Eh

Report data

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