pyrifenox_Z_CONF9_gas

Title:	pyrifenox_Z_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212894
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_CONF9_gas
Cl	-0.440429	-1.469099	-2.623223
Cl	-4.393929	1.065785	-0.040848
O	0.508240	-2.955285	0.988898
N	1.534040	-2.251900	0.444482
N	3.263397	2.171559	1.971017
C	2.228473	-0.280021	-0.682733
C	1.167595	-1.154619	-0.074850
C	-0.224242	-0.644412	-0.063046
C	2.351608	1.012002	0.078246
C	-1.035327	-0.713337	-1.187857
C	-0.740459	-0.037361	1.076624
C	1.651671	2.154048	-0.285693
C	3.140048	1.087195	1.222947
C	-2.319712	-0.192682	-1.195638
C	-2.018060	0.492094	1.096996
C	-2.799105	0.408787	-0.044894
C	1.771062	3.296422	0.488454
C	2.589418	3.252930	1.606521
C	0.988716	-4.170298	1.518117
H	3.173220	-0.825043	-0.675232
H	1.978836	-0.075877	-1.727099
H	-0.122128	0.030192	1.961745
H	1.018039	2.148760	-1.164724
H	3.700490	0.214172	1.545834
H	-2.934017	-0.260523	-2.081959
H	-2.402836	0.964439	1.989493
H	1.240463	4.203204	0.232607
H	2.705995	4.127545	2.236911
H	0.120024	-4.686799	1.921974
H	1.712320	-4.008670	2.320908
H	1.448493	-4.795055	0.748912

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	1.727818
Cl2	C16	1.724855
O3	C19	1.409676
O3	N4	1.357720
N4	C7	1.268075
N5	C18	1.325318
N5	C13	1.323128
C6	C9	1.504518
C6	C7	1.503298
C6	H21	1.093020
C6	H20	1.090712
C7	C8	1.482451
C8	C11	1.390625
C8	C10	1.388456
C9	C13	1.391989
C9	C12	1.388032
C10	C14	1.385925
C11	C15	1.383113
C11	H22	1.081821
C12	C17	1.385127
C12	H23	1.083611
C13	H24	1.086518
C14	C16	1.384122
C14	H25	1.080527
C15	C16	1.385960
C15	H26	1.080608
C17	C18	1.386244
C17	H27	1.081317
C18	H28	1.084405
C19	H30	1.092794
C19	H31	1.092425
C19	H29	1.088347

Total SCF energy

	Value	Units
Total Energy	-1645.84608922	Eh
Nuclear Repulsion	1622.95235765	Eh
Electronic Energy	-3268.79844687	Eh
One Electron Energy	-5481.14676649	Eh
Two Electron Energy	2212.34831962	Eh
Potential Energy	-3287.33823229	Eh
Kinetic Energy	1641.49214307	Eh
Virial Ratio	2.00265243
Dispersion correction	-0.015948887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.53629	-17.83028	-0.29398
y	-1.94779	1.93365	-0.01413
z	10.30815	-10.50921	-0.20106
μ [Debye]			0.90601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84608922	Eh
Final Single Point Energy	-1645.86203811
Nuclear Repulsion	1622.95235765	Eh
Dispersion correction	-0.015948887	Eh

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