penconazole_CONF3_gas

Title:	penconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466744
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_CONF3_gas
Cl	-0.362766	-0.940662	2.031726
Cl	4.436026	0.177369	-0.019701
N	-1.831389	-1.487294	-0.953564
N	-2.698599	-2.202942	-0.225052
N	-0.873580	-3.334295	-0.577008
C	-1.556253	0.853790	-0.213222
C	-2.016376	2.282812	-0.516079
C	-2.117228	-0.094362	-1.281675
C	-0.056877	0.691663	-0.129167
C	-1.561477	3.292953	0.530726
C	0.570145	-0.090256	0.840454
C	0.772903	1.290076	-1.078154
C	-2.102934	4.687090	0.253274
C	1.947777	-0.251094	0.887947
C	2.147126	1.139648	-1.064256
C	-0.718920	-2.151519	-1.167488
C	2.732752	0.369304	-0.069083
C	-2.106766	-3.328509	-0.000983
H	-2.002811	0.572162	0.743007
H	-1.684341	2.600350	-1.510051
H	-3.110005	2.282469	-0.558580
H	-1.687495	0.113518	-2.261938
H	-3.199961	-0.014540	-1.358654
H	-1.891536	2.958856	1.518414
H	-0.470127	3.323811	0.571098
H	0.335697	1.912044	-1.849587
H	-1.771944	5.393604	1.012738
H	-3.193466	4.699464	0.248180
H	-1.763858	5.063259	-0.712819
H	2.401927	-0.844732	1.669020
H	2.759637	1.627862	-1.809256
H	0.142840	-1.809898	-1.718087
H	-2.524459	-4.151726	0.554397
H	-0.195617	-4.083384	-0.560472

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	1.735696
Cl2	C17	1.714765
N3	N4	1.339752
N3	C8	1.459322
N3	C16	1.313220
N4	C18	1.291268
N5	H34	1.010466
N5	C16	1.330994
N5	C18	1.361097
C6	C9	1.510456
C6	H19	1.092292
C6	C8	1.534691
C6	C7	1.531515
C7	H21	1.094455
C7	H20	1.095015
C7	C10	1.524178
C8	H23	1.088397
C8	H22	1.090321
C9	C12	1.395424
C9	C11	1.394532
C10	C13	1.521109
C10	H24	1.093658
C10	H25	1.092532
C11	C14	1.387802
C12	C15	1.382502
C12	H26	1.083098
C13	H27	1.088808
C13	H29	1.090785
C13	H28	1.090614
C14	H30	1.081080
C14	C17	1.384553
C15	C17	1.388077
C15	H31	1.080994
C16	H32	1.078190
C18	H33	1.077312

Total SCF energy

	Value	Units
Total Energy	-1589.51914116	Eh
Nuclear Repulsion	1607.56297646	Eh
Electronic Energy	-3197.08211762	Eh
One Electron Energy	-5352.22818792	Eh
Two Electron Energy	2155.14607029	Eh
Potential Energy	-3174.77383767	Eh
Kinetic Energy	1585.25469651	Eh
Virial Ratio	2.00269007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.33012	20.79007	-1.54005
y	19.46900	-22.45032	-2.98133
z	-8.55718	6.86821	-1.68897
μ [Debye]			9.54873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51914116	Eh
Dispersion correction	-0.01873378	Eh
Final Single Point Energy	-1589.53787494	Eh
Nuclear Repulsion	1607.56297646	Eh

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