pyrifenox_E_CONF39_gas

Title:	pyrifenox_E_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213107
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_CONF39_gas
Cl	0.120723	-1.234049	2.869698
Cl	-4.562003	-1.634465	0.302876
O	3.347165	-0.991787	-0.574293
N	2.044299	-1.367142	-0.468950
N	2.000729	3.142234	-2.242173
C	1.767215	0.806344	0.699972
C	1.323945	-0.527174	0.152437
C	-0.122572	-0.842776	0.205704
C	1.408777	1.888670	-0.284343
C	-0.778129	-1.136043	1.397164
C	-0.881335	-0.815029	-0.959936
C	0.195824	2.561470	-0.219788
C	2.268774	2.224393	-1.327551
C	-2.140447	-1.383280	1.440367
C	-2.243729	-1.057694	-0.946487
C	-2.864024	-1.336108	0.260345
C	-0.096111	3.524321	-1.171931
C	0.840319	3.777161	-2.162150
C	4.090299	-2.017822	-1.194520
H	1.262480	0.993579	1.648656
H	2.837673	0.806651	0.899587
H	-0.387726	-0.588266	-1.895131
H	-0.511383	2.336123	0.569778
H	3.223526	1.716409	-1.420049
H	-2.625499	-1.617763	2.377056
H	-2.816441	-1.027669	-1.862416
H	-1.029475	4.069954	-1.147337
H	0.647611	4.525874	-2.922691
H	4.068992	-2.941753	-0.612390
H	5.115438	-1.656594	-1.251049
H	3.728632	-2.226958	-2.203646

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	1.727975
Cl2	C16	1.724517
O3	C19	1.410559
O3	N4	1.359944
N4	C7	1.269085
N5	C18	1.325174
N5	C13	1.323183
C6	C7	1.508162
C6	C9	1.506248
C6	H20	1.090787
C6	H21	1.088911
C7	C8	1.481504
C8	C10	1.391164
C8	C11	1.391117
C9	C13	1.393050
C9	C12	1.388554
C10	C14	1.385245
C11	C15	1.383902
C11	H22	1.081509
C12	C17	1.385238
C12	H23	1.083669
C13	H24	1.085428
C14	C16	1.385006
C14	H25	1.080576
C15	C16	1.385180
C15	H26	1.080660
C17	C18	1.386132
C17	H27	1.081429
C18	H28	1.084495
C19	H29	1.092235
C19	H31	1.092189
C19	H30	1.088389

Total SCF energy

	Value	Units
Total Energy	-1645.84630598	Eh
Nuclear Repulsion	1607.08064936	Eh
Electronic Energy	-3252.92695534	Eh
One Electron Energy	-5449.37497842	Eh
Two Electron Energy	2196.44802308	Eh
Potential Energy	-3287.32334848	Eh
Kinetic Energy	1641.47704250	Eh
Virial Ratio	2.00266179
Dispersion correction	-0.015601324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72199	-18.86926	-0.14727
y	8.55246	-8.55223	0.00023
z	-11.85265	12.03222	0.17957
μ [Debye]			0.59031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84630598	Eh
Final Single Point Energy	-1645.8619073
Nuclear Repulsion	1607.08064936	Eh
Dispersion correction	-0.015601324	Eh

Report data

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