pyrifenox_Z_CONF23_gas

Title:	pyrifenox_Z_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434325
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF23_gas
Cl	-0.924352	-1.618361	-2.458119
Cl	-4.433313	0.875905	0.732153
O	0.773091	-2.794653	0.324142
N	1.668785	-1.950726	-0.247726
N	2.221767	3.598655	0.568779
C	2.095886	0.220912	-1.101181
C	1.188756	-0.798869	-0.474917
C	-0.204055	-0.398098	-0.163126
C	2.452865	1.316291	-0.132761
C	-1.250356	-0.724427	-1.018512
C	-0.500139	0.336377	0.979187
C	3.278152	1.064245	0.957438
C	1.954225	2.606646	-0.267748
C	-2.553681	-0.337782	-0.756161
C	-1.794973	0.734565	1.265918
C	-2.813231	0.390830	0.392816
C	3.567676	2.091946	1.837217
C	3.014094	3.342623	1.597112
C	1.335676	-4.080515	0.448637
H	2.998621	-0.285278	-1.447513
H	1.603346	0.646250	-1.979795
H	0.297194	0.600424	1.660851
H	3.682765	0.070596	1.112262
H	1.299859	2.846840	-1.100651
H	-3.351575	-0.602357	-1.435101
H	-2.008079	1.304780	2.158664
H	4.209818	1.933004	2.692856
H	3.218047	4.171036	2.266717
H	1.585600	-4.511487	-0.523659
H	0.574948	-4.696735	0.923945
H	2.232011	-4.074877	1.073642

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	1.725649
Cl2	C16	1.724852
O3	C19	1.409057
O3	N4	1.357024
N4	C7	1.268392
N5	C18	1.323179
N5	C13	1.324929
C6	H20	1.091377
C6	H21	1.093376
C6	C9	1.505034
C6	C7	1.501681
C7	C8	1.482482
C8	C10	1.390296
C8	C11	1.389963
C9	C12	1.390381
C9	C13	1.389921
C10	C14	1.384550
C11	C15	1.384689
C11	H22	1.081724
C12	C17	1.383476
C12	H23	1.083984
C13	H24	1.086101
C14	C16	1.385059
C14	H25	1.080553
C15	H26	1.080534
C15	C16	1.384670
C17	C18	1.388631
C17	H27	1.081539
C18	H28	1.084544
C19	H29	1.092501
C19	H31	1.092739
C19	H30	1.088279

Total SCF energy

	Value	Units
Total Energy	-1645.84619942	Eh
Nuclear Repulsion	1614.99045847	Eh
Electronic Energy	-3260.83665789	Eh
One Electron Energy	-5465.35021471	Eh
Two Electron Energy	2204.51355682	Eh
Potential Energy	-3287.33539158	Eh
Kinetic Energy	1641.48919216	Eh
Virial Ratio	2.00265430
Dispersion correction	-0.015660110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24296	-21.58090	0.66207
y	-2.01687	1.33835	-0.67852
z	7.48626	-7.02606	0.46020
μ [Debye]			2.67856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84619942	Eh
Final Single Point Energy	-1645.86185953
Nuclear Repulsion	1614.99045847	Eh
Dispersion correction	-0.015660110	Eh

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