penconazole_CONF53_gas

Title:	penconazole_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465683
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_CONF53_gas
Cl	0.752765	0.764926	2.690408
Cl	3.914051	-2.363156	-0.260333
N	-2.289299	-0.378718	-0.125274
N	-1.638414	-1.547687	-0.078189
N	-3.240655	-1.763933	-1.531985
C	-0.689536	1.527089	0.083055
C	-1.029019	2.245362	-1.224865
C	-1.902014	0.787036	0.668339
C	0.494618	0.587925	-0.012768
C	-2.069798	3.357590	-1.097621
C	1.182673	0.159240	1.127324
C	0.930099	0.073759	-1.233631
C	-1.665903	4.488018	-0.160754
C	2.228920	-0.748523	1.062587
C	1.976745	-0.827821	-1.327590
C	-3.256793	-0.546394	-1.017386
C	2.621122	-1.242867	-0.171940
C	-2.230884	-2.366287	-0.939728
H	-0.450241	2.288098	0.831263
H	-0.106226	2.681211	-1.616031
H	-1.362578	1.530972	-1.985574
H	-2.780856	1.428748	0.707046
H	-1.715189	0.444187	1.685611
H	-2.233242	3.764191	-2.097376
H	-3.043827	2.956421	-0.795826
H	0.451129	0.390264	-2.150344
H	-1.621282	4.179978	0.885051
H	-2.378835	5.308987	-0.216238
H	-0.687011	4.888597	-0.427464
H	2.744928	-1.049929	1.963621
H	2.295490	-1.195247	-2.293099
H	-3.960608	0.235281	-1.261413
H	-1.903950	-3.381495	-1.105228
H	-0.802244	-1.666654	0.483162

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	1.730580
Cl2	C17	1.713046
N3	C8	1.462462
N3	N4	1.338789
N3	C16	1.326659
N4	C18	1.327922
N4	H34	1.014124
N5	C18	1.316524
N5	C16	1.321920
C6	C7	1.530300
C6	C9	1.514408
C6	H19	1.093715
C6	C8	1.536339
C7	H20	1.092942
C7	C10	1.528549
C7	H21	1.095579
C8	H22	1.088878
C8	H23	1.089629
C9	C11	1.398928
C9	C12	1.394459
C10	H24	1.091581
C10	H25	1.095787
C10	C13	1.522734
C11	C14	1.386671
C12	C15	1.384609
C12	H26	1.081642
C13	H28	1.088733
C13	H27	1.091141
C13	H29	1.090792
C14	C17	1.386454
C14	H30	1.081190
C15	C17	1.386727
C15	H31	1.081114
C16	H32	1.079778
C18	H33	1.079316

Total SCF energy

	Value	Units
Total Energy	-1589.50140800	Eh
Nuclear Repulsion	1596.84227043	Eh
Electronic Energy	-3186.34367844	Eh
One Electron Energy	-5329.59440487	Eh
Two Electron Energy	2143.25072644	Eh
Potential Energy	-3174.72800417	Eh
Kinetic Energy	1585.22659616	Eh
Virial Ratio	2.00269666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.04936	20.42434	-2.62502
y	23.31760	-23.69978	-0.38218
z	-10.35444	9.95850	-0.39594
μ [Debye]			6.81731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.501408	Eh
Dispersion correction	-0.01898884	Eh
Final Single Point Energy	-1589.52039685	Eh
Nuclear Repulsion	1596.84227043	Eh

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