pyrifenox_Z_CONF11_gas

Title:	pyrifenox_Z_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212933
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_CONF11_gas
Cl	-0.734205	-1.362628	-2.644417
Cl	-4.395926	0.983845	0.489274
O	0.622891	-3.021983	0.674072
N	1.578853	-2.260807	0.081812
N	1.917649	3.300797	0.466865
C	2.133149	-0.188242	-0.936352
C	1.151621	-1.128139	-0.296020
C	-0.234186	-0.641591	-0.094414
C	2.377607	1.004309	-0.051991
C	-1.171054	-0.681131	-1.118599
C	-0.619722	-0.089858	1.121971
C	3.180863	0.908770	1.077812
C	1.771400	2.230917	-0.299622
C	-2.454434	-0.186045	-0.953377
C	-1.893925	0.413394	1.314457
C	-2.803172	0.359605	0.270204
C	3.345399	2.020368	1.885690
C	2.690095	3.193142	1.536197
C	1.157822	-4.279783	1.017442
H	3.063194	-0.727507	-1.122277
H	1.745636	0.138321	-1.904901
H	0.096823	-0.047109	1.931302
H	3.667351	-0.029299	1.319676
H	1.130485	2.348700	-1.168715
H	-3.167667	-0.228071	-1.764019
H	-2.176636	0.844252	2.264241
H	3.968348	1.984037	2.769053
H	2.794411	4.083303	2.146820
H	1.493687	-4.833638	0.137547
H	0.349847	-4.830437	1.495333
H	1.991980	-4.191418	1.717910

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	1.727251
Cl2	C16	1.724683
O3	C19	1.409296
O3	N4	1.357949
N4	C7	1.268157
N5	C13	1.324211
N5	C18	1.323531
C6	C9	1.504670
C6	C7	1.502274
C6	H21	1.093113
C6	H20	1.091036
C7	C8	1.482510
C8	C11	1.390194
C8	C10	1.388611
C9	C13	1.390459
C9	C12	1.389533
C10	C14	1.385450
C11	C15	1.383440
C11	H22	1.081795
C12	C17	1.383976
C12	H23	1.084040
C13	H24	1.086263
C14	C16	1.384378
C14	H25	1.080559
C15	C16	1.385672
C15	H26	1.080580
C17	C18	1.388153
C17	H27	1.081534
C18	H28	1.084495
C19	H31	1.092833
C19	H29	1.092601
C19	H30	1.088312

Total SCF energy

	Value	Units
Total Energy	-1645.84632882	Eh
Nuclear Repulsion	1620.84419715	Eh
Electronic Energy	-3266.69052597	Eh
One Electron Energy	-5477.06794547	Eh
Two Electron Energy	2210.37741950	Eh
Potential Energy	-3287.33513263	Eh
Kinetic Energy	1641.48880381	Eh
Virial Ratio	2.00265462
Dispersion correction	-0.015825911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06891	-20.42595	0.64295
y	-4.17075	3.45112	-0.71962
z	10.13687	-9.50592	0.63094
μ [Debye]			2.93062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84632882	Eh
Final Single Point Energy	-1645.86215473
Nuclear Repulsion	1620.84419715	Eh
Dispersion correction	-0.015825911	Eh

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