pyrifenox_E_CONF10_octanol

Title:	pyrifenox_E_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434401
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_E_CONF10_octanol
Cl	0.334670	-0.721906	-2.173493
Cl	-4.442440	-1.296273	0.158540
O	3.570733	-1.378335	0.451079
N	2.242118	-1.609388	0.269432
N	-0.494062	3.436240	0.651138
C	1.916682	0.623315	1.326453
C	1.494288	-0.673132	0.685603
C	0.034795	-0.877346	0.519169
C	1.244866	1.783332	0.645416
C	-0.588975	-0.896656	-0.725016
C	-0.769855	-0.986387	1.649963
C	1.657928	2.220884	-0.607272
C	0.159779	2.433599	1.221866
C	-1.964248	-1.026948	-0.846861
C	-2.143452	-1.123473	1.558199
C	-2.727404	-1.140093	0.302163
C	0.984975	3.268364	-1.213128
C	-0.086956	3.840148	-0.545512
C	4.326853	-2.431185	-0.115716
H	1.633418	0.598564	2.383137
H	2.998967	0.739314	1.296942
H	-0.311423	-0.968729	2.630662
H	2.499096	1.751195	-1.102883
H	-0.194337	2.125225	2.201070
H	-2.429402	-1.033263	-1.822707
H	-2.744184	-1.211563	2.452584
H	1.281403	3.636220	-2.185953
H	-0.636341	4.660368	-0.994094
H	4.096436	-3.393421	0.347689
H	5.371556	-2.190031	0.073786
H	4.172196	-2.507515	-1.194554

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	1.726773
Cl2	C16	1.728111
O3	N4	1.360735
O3	C19	1.414732
N4	C7	1.268473
N5	C13	1.326095
N5	C18	1.326970
C6	H20	1.094272
C6	H21	1.088884
C6	C9	1.503592
C6	C7	1.506612
C7	C8	1.483079
C8	C10	1.391926
C8	C11	1.392137
C9	C12	1.389712
C9	C13	1.390164
C10	C14	1.386794
C11	H22	1.082701
C11	C15	1.383467
C12	H23	1.083421
C12	C17	1.384609
C13	H24	1.085971
C14	C16	1.384003
C14	H25	1.081057
C15	C16	1.385245
C15	H26	1.081001
C17	H27	1.081469
C17	C18	1.386248
C18	H28	1.084348
C19	H30	1.088793
C19	H31	1.092537
C19	H29	1.092581

Solvation input


CPCM Dielectric	-0.02057055Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86162092	Eh
Nuclear Repulsion	1640.94508614	Eh
Electronic Energy	-3286.80670706	Eh
One Electron Energy	-5517.95310333	Eh
Two Electron Energy	2231.14639627	Eh
Potential Energy	-3287.31870914	Eh
Kinetic Energy	1641.45708822	Eh
Virial Ratio	2.00268331
Dispersion correction	-0.016464449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50485	-19.12420	1.38065
y	4.93048	-5.18872	-0.25824
z	6.57554	-6.28322	0.29232
μ [Debye]			3.64670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86162092	Eh
Final Single Point Energy	-1645.87808537
CPCM Dielectric	-0.02057055	Eh
Nuclear Repulsion	1640.94508614	Eh
Dispersion correction	-0.016464449	Eh

Report data

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