pyrifenox_E_CONF47_gas

Title:	pyrifenox_E_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213098
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_CONF47_gas
Cl	-0.109061	-1.299625	2.824475
Cl	-4.492455	-1.830077	-0.207301
O	3.432696	-0.842261	-0.236894
N	2.141332	-1.274954	-0.277669
N	-0.106062	3.610849	-1.026336
C	1.643129	0.871318	0.870184
C	1.322185	-0.471561	0.264076
C	-0.107419	-0.846710	0.160100
C	1.388880	1.950523	-0.149249
C	-0.863164	-1.201537	1.272611
C	-0.747184	-0.813776	-1.074158
C	2.305077	2.242050	-1.153206
C	0.198499	2.670909	-0.145292
C	-2.209794	-1.509015	1.173137
C	-2.092114	-1.113785	-1.202796
C	-2.814277	-1.457219	-0.072020
C	1.999524	3.225793	-2.077712
C	0.780888	3.880731	-1.971139
C	4.283690	-1.840856	-0.754903
H	1.003389	1.033157	1.738588
H	2.674710	0.904716	1.218382
H	-0.174781	-0.536898	-1.948915
H	3.242669	1.703374	-1.206520
H	-0.547893	2.470375	0.618349
H	-2.774347	-1.790852	2.050284
H	-2.573782	-1.076441	-2.169336
H	2.690843	3.483305	-2.868565
H	0.509706	4.656215	-2.679006
H	5.292474	-1.435178	-0.704678
H	4.044268	-2.078762	-1.793643
H	4.238844	-2.757920	-0.163630

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	1.728171
Cl2	C16	1.724415
O3	C19	1.410573
O3	N4	1.362537
N4	C7	1.268830
N5	C13	1.323814
N5	C18	1.323695
C6	C7	1.507878
C6	C9	1.506177
C6	H20	1.090681
C6	H21	1.089273
C7	C8	1.481660
C8	C10	1.390947
C8	C11	1.390603
C9	C13	1.391394
C9	C12	1.390084
C10	C14	1.384865
C11	C15	1.383976
C11	H22	1.081437
C12	C17	1.384133
C12	H23	1.082632
C13	H24	1.086491
C14	C16	1.385099
C14	H25	1.080527
C15	C16	1.384962
C15	H26	1.080555
C17	C18	1.387579
C17	H27	1.081519
C18	H28	1.084431
C19	H30	1.092201
C19	H31	1.092072
C19	H29	1.088459

Total SCF energy

	Value	Units
Total Energy	-1645.84662931	Eh
Nuclear Repulsion	1605.95722473	Eh
Electronic Energy	-3251.80385404	Eh
One Electron Energy	-5447.23758042	Eh
Two Electron Energy	2195.43372638	Eh
Potential Energy	-3287.32334126	Eh
Kinetic Energy	1641.47671195	Eh
Virial Ratio	2.00266219
Dispersion correction	-0.015525882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.79879	-21.66122	1.13756
y	9.07599	-9.26787	-0.19188
z	-11.07088	10.65028	-0.42059
μ [Debye]			3.12111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84662931	Eh
Final Single Point Energy	-1645.86215519
Nuclear Repulsion	1605.95722473	Eh
Dispersion correction	-0.015525882	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License