pyrifenox_E_CONF55_gas

Title:	pyrifenox_E_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213089
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_CONF55_gas
Cl	-0.118604	-2.253656	-2.082654
Cl	-4.554192	-1.966211	0.900746
O	3.228607	-0.275428	0.669385
N	1.971472	-0.748991	0.874677
N	0.186221	3.893202	-0.125272
C	1.468862	0.521249	-1.187321
C	1.150339	-0.388794	-0.024664
C	-0.251236	-0.807454	0.199120
C	1.471354	1.955776	-0.725062
C	-0.935733	-1.625189	-0.695492
C	-0.935819	-0.373409	1.330351
C	2.642919	2.640835	-0.431687
C	0.272722	2.644349	-0.553801
C	-2.256048	-1.988747	-0.490931
C	-2.255685	-0.720788	1.559432
C	-2.908105	-1.524993	0.639634
C	2.565729	3.951762	0.008009
C	1.314123	4.530566	0.150776
C	4.084288	-0.735921	1.691719
H	2.432975	0.259193	-1.624051
H	0.719692	0.391185	-1.968000
H	-0.418147	0.258890	2.038702
H	3.602092	2.154885	-0.551455
H	-0.669047	2.152656	-0.782373
H	-2.762728	-2.631818	-1.196138
H	-2.771649	-0.367146	2.440624
H	3.458702	4.516810	0.238353
H	1.217118	5.553135	0.498634
H	3.767747	-0.380447	2.674722
H	5.069801	-0.331730	1.467704
H	4.141441	-1.826289	1.711129

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	1.728262
Cl2	C16	1.724081
O3	C19	1.410465
O3	N4	1.358968
N4	C7	1.269967
N5	C18	1.324613
N5	C13	1.323160
C6	C7	1.510433
C6	C9	1.507169
C6	H20	1.090376
C6	H21	1.089785
C7	C8	1.479786
C8	C10	1.391962
C8	C11	1.391665
C9	C13	1.392904
C9	C12	1.388503
C10	C14	1.384648
C11	C15	1.383906
C11	H22	1.081456
C12	C17	1.384854
C12	H23	1.081899
C13	H24	1.086709
C14	C16	1.385072
C14	H25	1.080547
C15	C16	1.385073
C15	H26	1.080639
C17	C18	1.386331
C17	H27	1.081544
C18	H28	1.084464
C19	H29	1.092179
C19	H31	1.092037
C19	H30	1.088480

Total SCF energy

	Value	Units
Total Energy	-1645.84636140	Eh
Nuclear Repulsion	1598.02231410	Eh
Electronic Energy	-3243.86867550	Eh
One Electron Energy	-5431.38200438	Eh
Two Electron Energy	2187.51332888	Eh
Potential Energy	-3287.32194838	Eh
Kinetic Energy	1641.47558699	Eh
Virial Ratio	2.00266271
Dispersion correction	-0.015312899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.03914	-21.89491	1.14423
y	14.91424	-14.94228	-0.02804
z	6.18557	-5.97852	0.20705
μ [Debye]			2.95648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8463614	Eh
Final Single Point Energy	-1645.8616743
Nuclear Repulsion	1598.0223141	Eh
Dispersion correction	-0.015312899	Eh

Report data

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