penconazole_CONF61_gas

Title:	penconazole_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465686
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_CONF61_gas
Cl	0.563003	0.141314	2.955770
Cl	4.177679	-1.590309	-0.566343
N	-2.476122	-0.748887	-0.146001
N	-1.661350	-1.711150	-0.595181
N	-3.481040	-1.803053	-1.783718
C	-1.061511	1.189199	0.571761
C	-1.564927	2.140434	-0.514535
C	-2.129770	0.154140	0.951082
C	0.262229	0.512052	0.278915
C	-0.682417	3.369508	-0.710332
C	1.055975	-0.010216	1.305332
C	0.742225	0.353534	-1.021808
C	-1.223817	4.301364	-1.784116
C	2.256867	-0.657047	1.056754
C	1.936276	-0.290466	-1.298212
C	-3.573253	-0.836227	-0.886677
C	2.693499	-0.795768	-0.251212
C	-2.290447	-2.329538	-1.589479
H	-0.938435	1.781315	1.484412
H	-1.696708	1.622988	-1.471407
H	-2.565967	2.480710	-0.228102
H	-3.061017	0.648553	1.226167
H	-1.824721	-0.457027	1.800924
H	-0.608543	3.905712	0.239557
H	0.336981	3.070059	-0.963725
H	0.181015	0.759195	-1.853457
H	-0.585832	5.175887	-1.899150
H	-2.224830	4.658147	-1.538809
H	-1.277245	3.807531	-2.755509
H	2.850284	-1.036693	1.876905
H	2.283812	-0.382880	-2.317656
H	-4.423131	-0.186544	-0.741870
H	-1.855017	-3.149879	-2.139363
H	-0.714928	-1.807639	-0.242912

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	1.729141
Cl2	C17	1.712715
N3	C8	1.462535
N3	N4	1.338494
N3	C16	1.326622
N4	C18	1.329209
N4	H34	1.014455
N5	C18	1.316217
N5	C16	1.322096
C6	H19	1.094843
C6	C8	1.535060
C6	C7	1.529155
C6	C9	1.515445
C7	H21	1.095405
C7	H20	1.095774
C7	C10	1.525707
C8	H22	1.089650
C8	H23	1.090326
C9	C12	1.395494
C9	C11	1.398688
C10	H25	1.092268
C10	H24	1.093280
C10	C13	1.521342
C11	C14	1.386479
C12	H26	1.082200
C12	C15	1.384519
C13	H29	1.091022
C13	H28	1.090640
C13	H27	1.088599
C14	H30	1.081167
C14	C17	1.385881
C15	C17	1.387417
C15	H31	1.081012
C16	H32	1.079514
C18	H33	1.079320

Total SCF energy

	Value	Units
Total Energy	-1589.50270459	Eh
Nuclear Repulsion	1585.52931572	Eh
Electronic Energy	-3175.03202031	Eh
One Electron Energy	-5307.14672346	Eh
Two Electron Energy	2132.11470315	Eh
Potential Energy	-3174.72668610	Eh
Kinetic Energy	1585.22398151	Eh
Virial Ratio	2.00269913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.62399	18.85842	-2.76557
y	21.72441	-22.52408	-0.79967
z	-11.85293	11.36540	-0.48753
μ [Debye]			7.42167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50270459	Eh
Dispersion correction	-0.01835478	Eh
Final Single Point Energy	-1589.52105938	Eh
Nuclear Repulsion	1585.52931572	Eh

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