pyrifenox_Z_CONF18_gas

Title:	pyrifenox_Z_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212926
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_CONF18_gas
Cl	-1.061061	-1.531035	2.392467
Cl	-4.305929	1.058522	-0.997276
O	0.764428	-2.885909	-0.886852
N	1.614831	-2.185133	-0.095373
N	3.735607	2.170868	-1.105316
C	1.987875	-0.228757	1.197928
C	1.117853	-1.101866	0.337244
C	-0.236741	-0.605290	-0.003541
C	2.325433	1.049750	0.480110
C	-1.299369	-0.727530	0.882097
C	-0.467838	0.038803	-1.214025
C	1.562701	2.201181	0.617864
C	3.399876	1.100859	-0.403449
C	-2.556189	-0.221919	0.589848
C	-1.711680	0.554195	-1.531750
C	-2.748305	0.418794	-0.622002
C	1.901928	3.328504	-0.112208
C	2.997183	3.261445	-0.959165
C	1.382085	-4.077949	-1.316110
H	1.471759	-0.007719	2.135745
H	2.894379	-0.781274	1.447953
H	0.347765	0.145400	-1.916552
H	0.711483	2.215816	1.287979
H	4.018859	0.219426	-0.544821
H	-3.368969	-0.331088	1.293482
H	-1.873842	1.055556	-2.475113
H	1.329953	4.242229	-0.028161
H	3.291898	4.124699	-1.545590
H	1.650309	-4.722471	-0.475919
H	2.277479	-3.882358	-1.911051
H	0.648835	-4.590001	-1.936201

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	1.727318
Cl2	C16	1.725188
O3	C19	1.409511
O3	N4	1.356728
N4	C7	1.267916
N5	C18	1.325137
N5	C13	1.322971
C6	C9	1.504589
C6	C7	1.503341
C6	H20	1.093039
C6	H21	1.090659
C7	C8	1.482446
C8	C11	1.390515
C8	C10	1.388696
C9	C13	1.392019
C9	C12	1.387995
C10	C14	1.385875
C11	C15	1.383373
C11	H22	1.081719
C12	C17	1.385257
C12	H23	1.083439
C13	H24	1.086301
C14	C16	1.384197
C14	H25	1.080569
C15	C16	1.385845
C15	H26	1.080552
C17	C18	1.386152
C17	H27	1.081255
C18	H28	1.084416
C19	H30	1.092676
C19	H29	1.092371
C19	H31	1.088286

Total SCF energy

	Value	Units
Total Energy	-1645.84612550	Eh
Nuclear Repulsion	1620.85563582	Eh
Electronic Energy	-3266.70176132	Eh
One Electron Energy	-5476.94869096	Eh
Two Electron Energy	2210.24692964	Eh
Potential Energy	-3287.34153754	Eh
Kinetic Energy	1641.49541204	Eh
Virial Ratio	2.00265046
Dispersion correction	-0.015890106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.74749	-20.09346	-0.34598
y	-1.41670	1.43324	0.01654
z	-5.95277	6.05358	0.10081
μ [Debye]			0.91694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8461255	Eh
Final Single Point Energy	-1645.86201561
Nuclear Repulsion	1620.85563582	Eh
Dispersion correction	-0.015890106	Eh

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