penconazole_CONF10_octanol

Title:	penconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207518
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF10_octanol
Cl	-0.294469	0.915461	-2.322996
Cl	4.133038	1.289002	0.618056
N	-1.192307	-2.314591	-0.178714
N	-1.212494	-2.928417	1.004078
N	0.466955	-3.710159	-0.252334
C	-1.772143	0.015569	0.371536
C	-2.716364	1.167279	0.013025
C	-2.091445	-1.224362	-0.471133
C	-0.299750	0.362794	0.359376
C	-2.534929	2.399146	0.889852
C	0.437283	0.762294	-0.754795
C	0.407139	0.258699	1.557206
C	-3.542753	3.489981	0.560316
C	1.793052	1.049490	-0.687914
C	1.758724	0.537104	1.661757
C	-0.181123	-2.780211	-0.913227
C	2.443359	0.934257	0.527306
C	-0.204480	-3.759441	0.913450
H	-2.000120	-0.258229	1.405862
H	-2.612543	1.444615	-1.037641
H	-3.740722	0.798364	0.127692
H	-2.028222	-1.024412	-1.538661
H	-3.110966	-1.549000	-0.262916
H	-2.632103	2.114534	1.942250
H	-1.522399	2.795795	0.774188
H	-0.124584	-0.054943	2.446425
H	-4.568597	3.136875	0.684391
H	-3.436051	3.830992	-0.471560
H	-3.415126	4.359443	1.206597
H	2.330597	1.356696	-1.574392
H	2.263667	0.441320	2.612930
H	0.033973	-2.425063	-1.909179
H	0.054179	-4.430258	1.718228

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	1.737290
Cl2	C17	1.728900
N3	C8	1.443107
N3	C16	1.333718
N3	N4	1.332737
N4	C18	1.309544
N5	C18	1.346219
N5	C16	1.312093
C6	C8	1.532799
C6	C7	1.531835
C6	C9	1.512830
C6	H19	1.093969
C7	C10	1.522905
C7	H21	1.094786
C7	H20	1.091601
C8	H23	1.090031
C8	H22	1.087931
C9	C12	1.394749
C9	C11	1.394344
C10	C13	1.521257
C10	H24	1.094527
C10	H25	1.093584
C11	C14	1.387467
C12	C15	1.383916
C12	H26	1.082502
C13	H28	1.091990
C13	H27	1.091986
C13	H29	1.090840
C14	C17	1.383090
C14	H30	1.081283
C15	C17	1.383270
C15	H31	1.081144
C16	H32	1.079035
C18	H33	1.079151

Solvation input


CPCM Dielectric	-0.01919576Eh
Parameters:
Epsilon	9.8629
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	-1589.16596972	Eh
Nuclear Repulsion	1577.77673026	Eh
Electronic Energy	-3166.94269998	Eh
One Electron Energy	-5312.39497652	Eh
Two Electron Energy	2145.45227654	Eh
Potential Energy	-3174.06058033	Eh
Kinetic Energy	1584.89461060	Eh
Virial Ratio	2.00269504
Dispersion correction	-0.017876710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.40251	26.99720	-1.40531
y	6.79869	-5.74272	1.05597
z	7.95207	-7.97822	-0.02616
μ [Debye]			4.46855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16596972	Eh
Final Single Point Energy	-1589.18384643
CPCM Dielectric	-0.01919576	Eh
Nuclear Repulsion	1577.77673026	Eh
Dispersion correction	-0.017876710	Eh

Report data

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