pyrifenox_Z_CONF12_gas

Title:	pyrifenox_Z_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212932
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_CONF12_gas
Cl	-1.052858	-1.587792	2.406508
Cl	-4.302605	1.046498	-0.944465
O	0.717112	-2.963712	-0.842118
N	1.588339	-2.261095	-0.072982
N	1.949729	3.317167	0.068885
C	2.001454	-0.283025	1.175251
C	1.112032	-1.161749	0.342699
C	-0.240141	-0.651526	0.011986
C	2.341634	0.978693	0.429583
C	-1.297578	-0.773451	0.903186
C	-0.472926	0.005583	-1.190680
C	3.256116	0.969581	-0.616383
C	1.719716	2.187422	0.720172
C	-2.552310	-0.257682	0.622087
C	-1.714926	0.532373	-1.496622
C	-2.747321	0.394614	-0.583100
C	3.508007	2.143937	-1.303665
C	2.827059	3.291341	-0.921422
C	1.290667	-4.197653	-1.209138
H	1.496277	-0.037926	2.113067
H	2.905982	-0.838338	1.427503
H	0.339192	0.113838	-1.896705
H	3.759552	0.049020	-0.888063
H	0.992598	2.238252	1.525323
H	-3.361195	-0.365267	1.330019
H	-1.878370	1.046120	-2.432955
H	4.217017	2.174943	-2.119567
H	2.997427	4.228960	-1.438958
H	1.510633	-4.819380	-0.338063
H	2.207526	-4.065962	-1.789137
H	0.549803	-4.702351	-1.826240

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	1.727141
Cl2	C16	1.724658
O3	C19	1.409354
O3	N4	1.358042
N4	C7	1.268156
N5	C13	1.324162
N5	C18	1.323285
C6	C9	1.504552
C6	C7	1.502122
C6	H20	1.093058
C6	H21	1.090951
C7	C8	1.482589
C8	C11	1.390103
C8	C10	1.388264
C9	C13	1.390054
C9	C12	1.389390
C10	C14	1.385419
C11	C15	1.383355
C11	H22	1.081539
C12	C17	1.383805
C12	H23	1.083831
C13	H24	1.086072
C14	C16	1.384195
C14	H25	1.080295
C15	C16	1.385402
C15	H26	1.080449
C17	C18	1.387925
C17	H27	1.081366
C18	H28	1.084434
C19	H30	1.092873
C19	H29	1.092566
C19	H31	1.088308

Total SCF energy

	Value	Units
Total Energy	-1645.84631914	Eh
Nuclear Repulsion	1621.41472854	Eh
Electronic Energy	-3267.26104768	Eh
One Electron Energy	-5478.20395527	Eh
Two Electron Energy	2210.94290759	Eh
Potential Energy	-3287.34367888	Eh
Kinetic Energy	1641.49735974	Eh
Virial Ratio	2.00264939
Dispersion correction	-0.015845231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.11281	-21.40475	0.70806
y	-3.43828	2.76802	-0.67027
z	-7.75657	7.14618	-0.61040
μ [Debye]			2.92383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84631914	Eh
Final Single Point Energy	-1645.86216437
Nuclear Repulsion	1621.41472854	Eh
Dispersion correction	-0.015845231	Eh

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