penconazole_CONF26_octanol

Title:	penconazole_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435297
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_CONF26_octanol
Cl	-0.106515	1.117115	-2.247072
Cl	4.439140	0.787173	0.514010
N	-1.298978	-2.003519	-0.154080
N	-1.328762	-2.654148	1.008792
N	0.223572	-3.537419	-0.340431
C	-1.591838	0.354798	0.486638
C	-2.359813	1.651194	0.196760
C	-2.095647	-0.817808	-0.365825
C	-0.086709	0.499433	0.420775
C	-3.819269	1.604813	0.639505
C	0.655801	0.827472	-0.712910
C	0.644346	0.257135	1.583669
C	-4.522401	2.936468	0.425954
C	2.039965	0.921678	-0.695942
C	2.024578	0.340580	1.637828
C	-0.363105	-2.530702	-0.944209
C	2.713951	0.676718	0.486655
C	-0.404610	-3.568238	0.849601
H	-1.811430	0.090155	1.525181
H	-1.859678	2.467983	0.724828
H	-2.313803	1.899828	-0.865243
H	-2.072556	-0.590083	-1.429619
H	-3.127364	-1.052600	-0.108386
H	-4.360459	0.826838	0.094143
H	-3.870322	1.328939	1.697207
H	0.108772	-0.011748	2.485152
H	-4.519829	3.223904	-0.627403
H	-4.037376	3.738183	0.986411
H	-5.563124	2.892541	0.750027
H	2.580403	1.178301	-1.596561
H	2.546870	0.141251	2.563229
H	-0.154025	-2.160521	-1.936025
H	-0.176360	-4.286960	1.621603

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	1.737433
Cl2	C17	1.728938
N3	C16	1.333448
N3	C8	1.444101
N3	N4	1.332845
N4	C18	1.309565
N5	C16	1.312333
N5	C18	1.346008
C6	H19	1.093996
C6	C8	1.534771
C6	C7	1.534424
C6	C9	1.513496
C7	C10	1.525839
C7	H21	1.091690
C7	H20	1.093680
C8	H22	1.088140
C8	H23	1.088964
C9	C11	1.394336
C9	C12	1.394802
C10	C13	1.520955
C10	H25	1.094279
C10	H24	1.093413
C11	C14	1.387470
C12	C15	1.383812
C12	H26	1.082501
C13	H28	1.091837
C13	H29	1.090897
C13	H27	1.091873
C14	C17	1.383039
C14	H30	1.081223
C15	C17	1.383265
C15	H31	1.081151
C16	H32	1.079096
C18	H33	1.079188

Solvation input


CPCM Dielectric	-0.01916822Eh
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	-1589.16450544	Eh
Nuclear Repulsion	1569.89221532	Eh
Electronic Energy	-3159.05672076	Eh
One Electron Energy	-5296.60962116	Eh
Two Electron Energy	2137.55290040	Eh
Potential Energy	-3174.05546849	Eh
Kinetic Energy	1584.89096306	Eh
Virial Ratio	2.00269643
Dispersion correction	-0.017558723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89000	31.54525	-1.34475
y	6.47147	-5.27073	1.20074
z	7.85617	-7.79290	0.06326
μ [Debye]			4.58520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16450544	Eh
Final Single Point Energy	-1589.18206416
CPCM Dielectric	-0.01916822	Eh
Nuclear Repulsion	1569.89221532	Eh
Dispersion correction	-0.017558723	Eh

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