penconazole_CONF23_water

Title:	penconazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435273
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF23_water
Cl	-0.057806	-0.369132	2.185428
Cl	4.475115	1.205924	-0.152477
N	-1.329938	-1.805605	-0.729092
N	-1.985222	-2.500003	0.203778
N	0.045558	-3.387212	-0.150897
C	-1.532554	0.635555	-0.377316
C	-2.224093	1.895921	-0.911756
C	-1.857715	-0.572237	-1.264980
C	-0.035220	0.799629	-0.276477
C	-3.745392	1.896265	-0.773740
C	0.711951	0.368097	0.817932
C	0.680908	1.348926	-1.339911
C	-4.238364	1.822552	0.664208
C	2.093496	0.491332	0.872245
C	2.057922	1.481258	-1.322567
C	-0.121886	-2.335675	-0.916292
C	2.753980	1.050355	-0.205625
C	-1.123174	-3.432644	0.513596
H	-1.927424	0.428249	0.618427
H	-1.825016	2.760612	-0.374775
H	-1.966895	2.043192	-1.964157
H	-1.443914	-0.434842	-2.264375
H	-2.933342	-0.696940	-1.373144
H	-4.115311	2.817436	-1.229790
H	-4.187028	1.084000	-1.356856
H	0.149943	1.684036	-2.221387
H	-5.320134	1.950817	0.712217
H	-3.786444	2.605072	1.276877
H	-4.012587	0.864527	1.135128
H	2.639934	0.150806	1.740524
H	2.574593	1.913613	-2.167828
H	0.586078	-1.944598	-1.630211
H	-1.352122	-4.188587	1.248286

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	C11	1.733804
Cl2	C17	1.728969
N3	C16	1.332444
N3	C8	1.444618
N3	N4	1.334853
N4	C18	1.307262
N5	C18	1.345195
N5	C16	1.311334
C6	H19	1.091056
C6	C8	1.533766
C6	C7	1.533745
C6	C9	1.509668
C7	C10	1.527547
C7	H21	1.093338
C7	H20	1.093298
C8	H22	1.090366
C8	H23	1.088220
C9	C12	1.394797
C9	C11	1.393634
C10	C13	1.521890
C10	H24	1.092418
C10	H25	1.093088
C11	C14	1.388093
C12	C15	1.383467
C12	H26	1.082230
C13	H28	1.091757
C13	H27	1.090405
C13	H29	1.091125
C14	C17	1.382226
C14	H30	1.080954
C15	C17	1.384823
C15	H31	1.080901
C16	H32	1.078812
C18	H33	1.078720

Solvation input


CPCM Dielectric	-0.02501393Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.15603869	Eh
Nuclear Repulsion	1586.05880923	Eh
Electronic Energy	-3175.21484793	Eh
One Electron Energy	-5329.07911641	Eh
Two Electron Energy	2153.86426849	Eh
Potential Energy	-3174.07747716	Eh
Kinetic Energy	1584.92143846	Eh
Virial Ratio	2.00267180
Dispersion correction	-0.018230673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.38857	30.50705	-0.88152
y	9.25006	-7.40415	1.84591
z	-10.11373	8.36478	-1.74894
μ [Debye]			6.84083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15603869	Eh
Final Single Point Energy	-1589.17426937
CPCM Dielectric	-0.02501393	Eh
Nuclear Repulsion	1586.05880923	Eh
Dispersion correction	-0.018230673	Eh

Report data

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