penconazole_CONF9_gas

Title:	penconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466719
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF9_gas
Cl	0.300492	0.208947	2.442118
Cl	3.983617	-2.229857	-0.558263
N	-2.228459	-0.444196	-0.577616
N	-2.188677	-0.941608	0.663711
N	-2.827303	-2.550764	-0.655850
C	-0.724165	1.520497	-0.195815
C	-0.376556	2.900989	-0.776519
C	-1.954619	0.955293	-0.911179
C	0.445762	0.568188	-0.262247
C	-1.481488	3.950823	-0.670971
C	0.987575	-0.055808	0.858695
C	1.048925	0.278190	-1.485419
C	-1.956582	4.219778	0.749875
C	2.072131	-0.914438	0.786586
C	2.129750	-0.575745	-1.593826
C	-2.627322	-1.444870	-1.351073
C	2.642045	-1.170573	-0.449510
C	-2.538690	-2.220918	0.584804
H	-0.988718	1.686534	0.850792
H	0.508880	3.256576	-0.245459
H	-0.077475	2.794843	-1.822895
H	-1.822247	0.969372	-1.993266
H	-2.846799	1.537577	-0.676749
H	-1.088852	4.876175	-1.095936
H	-2.332137	3.688340	-1.307788
H	0.677954	0.748707	-2.388064
H	-2.469463	3.364162	1.195273
H	-2.660414	5.050026	0.771967
H	-1.124721	4.480223	1.405139
H	2.470921	-1.372585	1.680735
H	2.579148	-0.770690	-2.557264
H	-2.767122	-1.334655	-2.415686
H	-2.568416	-2.873424	1.443837
H	-1.781386	-0.427690	1.444450

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.746255
Cl2	C17	1.712812
N3	C8	1.464521
N3	C16	1.326151
N3	N4	1.337869
N4	C18	1.328672
N4	H34	1.019584
N5	C18	1.315796
N5	C16	1.321487
C6	C9	1.509978
C6	H19	1.092219
C6	C7	1.537468
C6	C8	1.531411
C7	H21	1.093444
C7	H20	1.092000
C7	C10	1.527798
C8	H22	1.090244
C8	H23	1.090870
C9	C12	1.394293
C9	C11	1.392639
C10	H24	1.091345
C10	C13	1.522122
C10	H25	1.094549
C11	C14	1.385174
C12	H26	1.083408
C12	C15	1.381716
C13	H27	1.092477
C13	H29	1.090502
C13	H28	1.088659
C14	H30	1.080942
C14	C17	1.385042
C15	C17	1.387705
C15	H31	1.080821
C16	H32	1.079394
C18	H33	1.079160

Total SCF energy

	Value	Units
Total Energy	-1589.50287900	Eh
Nuclear Repulsion	1595.87610799	Eh
Electronic Energy	-3185.37898699	Eh
One Electron Energy	-5327.80830198	Eh
Two Electron Energy	2142.42931499	Eh
Potential Energy	-3174.73239716	Eh
Kinetic Energy	1585.22951816	Eh
Virial Ratio	2.00269574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33194	18.46845	-2.86349
y	26.97974	-26.62867	0.35107
z	-7.73371	7.27272	-0.46099
μ [Debye]			7.42594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.502879	Eh
Dispersion correction	-0.01822762	Eh
Final Single Point Energy	-1589.52110663	Eh
Nuclear Repulsion	1595.87610799	Eh

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