pyrifenox_Z_CONF2_gas

Title:	pyrifenox_Z_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212924
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_CONF2_gas
Cl	0.446332	-0.291415	-1.898892
Cl	-4.506634	0.928261	-0.276696
O	0.511874	-3.101915	-0.174527
N	1.389249	-2.389899	0.574733
N	3.524969	1.970060	-0.621391
C	1.819817	-0.376549	1.763689
C	0.927369	-1.270084	0.948754
C	-0.423334	-0.759472	0.613280
C	2.129403	0.880942	0.997077
C	-0.738577	-0.275365	-0.652137
C	-1.406207	-0.710580	1.594682
C	1.314900	2.002934	1.054678
C	3.220740	0.929271	0.134911
C	-1.990342	0.248264	-0.933470
C	-2.667407	-0.201807	1.336645
C	-2.946644	0.277553	0.067415
C	1.616961	3.097207	0.260810
C	2.731139	3.029270	-0.560812
C	1.130525	-4.272642	-0.657342
H	1.329502	-0.125125	2.709006
H	2.734074	-0.919956	2.004846
H	-1.181456	-1.088567	2.584139
H	0.450279	2.020389	1.707860
H	3.879437	0.069105	0.056187
H	-2.214018	0.627170	-1.920400
H	-3.422124	-0.180232	2.109739
H	1.001775	3.986379	0.276466
H	2.997341	3.867328	-1.195436
H	1.974654	-4.045606	-1.312522
H	0.369919	-4.800077	-1.229605
H	1.475997	-4.915405	0.155846

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	1.720077
Cl2	C16	1.724935
O3	C19	1.409412
O3	N4	1.355782
N4	C7	1.267758
N5	C18	1.325052
N5	C13	1.322040
C6	C9	1.504932
C6	C7	1.502993
C6	H20	1.094188
C6	H21	1.090557
C7	C8	1.482453
C8	C10	1.391049
C8	C11	1.389813
C9	C13	1.391647
C9	C12	1.387660
C10	C14	1.385731
C11	C15	1.384218
C11	H22	1.082780
C12	C17	1.385244
C12	H23	1.083753
C13	H24	1.086262
C14	C16	1.384609
C14	H25	1.080570
C15	C16	1.385173
C15	H26	1.080619
C17	C18	1.386027
C17	H27	1.081354
C18	H28	1.084413
C19	H31	1.092598
C19	H29	1.092410
C19	H30	1.088207

Total SCF energy

	Value	Units
Total Energy	-1645.84446190	Eh
Nuclear Repulsion	1657.70576500	Eh
Electronic Energy	-3303.55022690	Eh
One Electron Energy	-5550.93369134	Eh
Two Electron Energy	2247.38346444	Eh
Potential Energy	-3287.34438154	Eh
Kinetic Energy	1641.49991964	Eh
Virial Ratio	2.00264669
Dispersion correction	-0.016881643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.32178	-14.93853	-0.61676
y	-5.85565	5.62280	-0.23285
z	8.58024	-7.73165	0.84859
μ [Debye]			2.73135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8444619	Eh
Final Single Point Energy	-1645.86134355
Nuclear Repulsion	1657.705765	Eh
Dispersion correction	-0.016881643	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License