pyrifenox_E_CONF51_gas

Title:	pyrifenox_E_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213093
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_CONF51_gas
Cl	-0.579439	-2.176776	-2.114499
Cl	-4.445641	-1.567108	1.537680
O	3.338102	-0.599080	0.120959
N	2.090192	-0.981831	0.496548
N	2.637720	3.756822	-0.099947
C	1.378156	0.450546	-1.394006
C	1.175129	-0.505682	-0.244067
C	-0.207807	-0.808100	0.188728
C	1.382267	1.861711	-0.865925
C	-1.101886	-1.523015	-0.603021
C	-0.661399	-0.351211	1.422707
C	0.198645	2.539954	-0.601285
C	2.572822	2.529185	-0.590273
C	-2.404981	-1.763463	-0.199670
C	-1.957657	-0.577402	1.850981
C	-2.823392	-1.279907	1.028913
C	0.254402	3.823231	-0.084012
C	1.499583	4.386546	0.149561
C	4.295776	-1.182514	0.976739
H	2.310114	0.234252	-1.915650
H	0.571158	0.332288	-2.117107
H	0.021982	0.201829	2.052515
H	-0.757457	2.071168	-0.802537
H	3.520754	2.037950	-0.781805
H	-3.077553	-2.328568	-0.828900
H	-2.291235	-0.209995	2.810972
H	-0.648055	4.379643	0.129229
H	1.582507	5.390576	0.550979
H	4.156060	-0.867724	2.013066
H	5.265761	-0.834208	0.627184
H	4.268962	-2.273342	0.930786

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	1.727692
Cl2	C16	1.724245
O3	C19	1.410636
O3	N4	1.358251
N4	C7	1.269870
N5	C18	1.324448
N5	C13	1.323527
C6	C7	1.509288
C6	C9	1.506743
C6	H21	1.090003
C6	H20	1.089698
C7	C8	1.480297
C8	C10	1.391886
C8	C11	1.391832
C9	C13	1.392454
C9	C12	1.389607
C10	C14	1.385122
C11	C15	1.383787
C11	H22	1.081444
C12	C17	1.384731
C12	H23	1.083694
C13	H24	1.084699
C14	C16	1.385031
C14	H25	1.080568
C15	C16	1.385210
C15	H26	1.080669
C17	C18	1.386490
C17	H27	1.081432
C18	H28	1.084476
C19	H31	1.092125
C19	H29	1.092056
C19	H30	1.088291

Total SCF energy

	Value	Units
Total Energy	-1645.84638549	Eh
Nuclear Repulsion	1602.31490038	Eh
Electronic Energy	-3248.16128587	Eh
One Electron Energy	-5439.82715840	Eh
Two Electron Energy	2191.66587254	Eh
Potential Energy	-3287.32394103	Eh
Kinetic Energy	1641.47755554	Eh
Virial Ratio	2.00266152
Dispersion correction	-0.015473149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82768	-21.08116	-0.25348
y	12.77805	-12.83563	-0.05759
z	3.21881	-3.12880	0.09001
μ [Debye]			0.69921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84638549	Eh
Final Single Point Energy	-1645.86185864
Nuclear Repulsion	1602.31490038	Eh
Dispersion correction	-0.015473149	Eh

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