penconazole_CONF61_octanol

Title:	penconazole_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207487
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_CONF61_octanol
Cl	0.798397	0.225109	2.674772
Cl	3.897937	3.413219	-0.286946
N	-1.540764	-2.641469	-0.990706
N	-1.181449	-3.656997	-0.205424
N	-3.245099	-3.984294	-1.008111
C	-0.568387	-0.641139	0.057590
C	-1.898411	0.053325	0.398503
C	-0.661746	-1.513296	-1.198681
C	0.563166	0.352581	-0.034647
C	-2.384266	1.087367	-0.609373
C	1.228364	0.815626	1.101515
C	0.977559	0.886731	-1.253503
C	-3.714444	1.699930	-0.197186
C	2.249884	1.750876	1.040393
C	1.994539	1.821943	-1.351269
C	-2.772431	-2.847321	-1.460862
C	2.624803	2.247086	-0.195577
C	-2.231480	-4.437398	-0.246170
H	-0.342030	-1.324464	0.880287
H	-2.667016	-0.714269	0.535979
H	-1.794424	0.532208	1.375773
H	0.320181	-1.900393	-1.471750
H	-1.046856	-0.968472	-2.059632
H	-1.642447	1.883164	-0.715564
H	-2.492878	0.640491	-1.602116
H	0.497782	0.572583	-2.170767
H	-4.500459	0.945177	-0.131450
H	-4.042438	2.453162	-0.914921
H	-3.643041	2.186194	0.777733
H	2.742997	2.083133	1.943420
H	2.283966	2.209722	-2.318056
H	-3.273433	-2.158151	-2.123210
H	-2.266040	-5.372835	0.290542

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	1.734566
Cl2	C17	1.728897
N3	C8	1.445234
N3	C16	1.334326
N3	N4	1.333069
N4	C18	1.308912
N5	C18	1.346581
N5	C16	1.311909
C6	C7	1.538657
C6	C8	1.532185
C6	C9	1.508774
C6	H19	1.093161
C7	C10	1.523520
C7	H20	1.094922
C7	H21	1.093252
C8	H22	1.090225
C8	H23	1.089211
C9	C11	1.395623
C9	C12	1.393789
C10	C13	1.521350
C10	H25	1.094090
C10	H24	1.093099
C11	C14	1.386337
C12	C15	1.385073
C12	H26	1.081780
C13	H29	1.091796
C13	H27	1.091693
C13	H28	1.090909
C14	C17	1.383622
C14	H30	1.081209
C15	C17	1.383331
C15	H31	1.081119
C16	H32	1.079196
C18	H33	1.079026

Solvation input


CPCM Dielectric	-0.02119005Eh
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	-1589.16583320	Eh
Nuclear Repulsion	1522.08070566	Eh
Electronic Energy	-3111.24653886	Eh
One Electron Energy	-5200.56446461	Eh
Two Electron Energy	2089.31792575	Eh
Potential Energy	-3174.04123104	Eh
Kinetic Energy	1584.87539784	Eh
Virial Ratio	2.00270711
Dispersion correction	-0.016588658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.07972	27.04755	-0.03217
y	-3.99351	5.14747	1.15396
z	-10.38760	9.18144	-1.20616
μ [Debye]			4.24373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1658332	Eh
Final Single Point Energy	-1589.18242186
CPCM Dielectric	-0.02119005	Eh
Nuclear Repulsion	1522.08070566	Eh
Dispersion correction	-0.016588658	Eh

Report data

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