penconazole_CONF5_gas

Title:	penconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207526
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_CONF5_gas
Cl	-0.072512	-0.689893	2.175217
Cl	4.117749	1.689662	-0.118607
N	-1.160096	-2.178237	-0.789252
N	-1.720957	-2.994495	0.106270
N	0.391815	-3.620353	-0.305837
C	-1.724617	0.183944	-0.319180
C	-2.643060	1.321221	-0.770079
C	-1.863679	-1.016416	-1.265337
C	-0.272472	0.585309	-0.219378
C	-2.621267	2.527953	0.159215
C	0.548795	0.222362	0.846157
C	0.329804	1.295133	-1.256915
C	-3.592982	3.613917	-0.278112
C	1.895327	0.558165	0.887121
C	1.668144	1.642123	-1.246158
C	0.105211	-2.560384	-1.016486
C	2.446240	1.269093	-0.162137
C	-0.757473	-3.844253	0.364320
H	-2.072119	-0.143855	0.662921
H	-2.400725	1.637917	-1.790596
H	-3.663765	0.928816	-0.822035
H	-1.483043	-0.766524	-2.257769
H	-2.913028	-1.290314	-1.373651
H	-2.863413	2.201919	1.174779
H	-1.610256	2.939341	0.208944
H	-0.268605	1.594635	-2.108708
H	-4.619918	3.245929	-0.299094
H	-3.355201	3.979324	-1.278533
H	-3.564239	4.468321	0.397518
H	2.503758	0.259211	1.728531
H	2.100326	2.196508	-2.067171
H	0.764704	-2.046132	-1.699140
H	-0.888501	-4.659112	1.058750

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	1.727609
Cl2	C17	1.724156
N3	C8	1.439276
N3	C16	1.341146
N3	N4	1.335216
N4	C18	1.310336
N5	C18	1.349112
N5	C16	1.307937
C6	C8	1.534736
C6	C7	1.529786
C6	C9	1.509894
C6	H19	1.092123
C7	C10	1.523241
C7	H20	1.095663
C7	H21	1.094769
C8	H22	1.091902
C8	H23	1.089902
C9	C12	1.393940
C9	C11	1.393404
C10	C13	1.521448
C10	H24	1.093756
C10	H25	1.092637
C11	C14	1.388377
C12	C15	1.382632
C12	H26	1.083211
C13	H28	1.091286
C13	H27	1.091079
C13	H29	1.089637
C14	C17	1.381979
C14	H30	1.080524
C15	C17	1.385527
C15	H31	1.080827
C16	H32	1.079538
C18	H33	1.078609

Total SCF energy

	Value	Units
Total Energy	-1589.14265984	Eh
Nuclear Repulsion	1580.37131859	Eh
Electronic Energy	-3169.51397843	Eh
One Electron Energy	-5317.56450612	Eh
Two Electron Energy	2148.05052769	Eh
Potential Energy	-3174.03832622	Eh
Kinetic Energy	1584.89566639	Eh
Virial Ratio	2.00267967
Dispersion correction	-0.017986424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52025	27.75316	-0.76709
y	12.39346	-11.09446	1.29900
z	-10.67399	9.79208	-0.88191
μ [Debye]			4.44168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14265984	Eh
Final Single Point Energy	-1589.16064626
Nuclear Repulsion	1580.37131859	Eh
Dispersion correction	-0.017986424	Eh

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