penconazole_CONF32_water

Title:	penconazole_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465698
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_CONF32_water
Cl	0.327363	-0.252524	-2.225307
Cl	-4.041281	-1.472129	0.596207
N	2.355804	-0.774274	0.596242
N	3.096485	-1.124282	-0.460482
N	1.895908	-2.854307	0.086687
C	1.250828	1.415802	0.250748
C	1.256153	2.855370	0.779732
C	2.252149	0.595901	1.078073
C	-0.093827	0.727897	0.285251
C	0.638337	3.888187	-0.157803
C	-0.579040	-0.060161	-0.756117
C	-0.876389	0.784526	1.438111
C	-0.861865	3.771328	-0.385753
C	-1.788751	-0.736706	-0.679271
C	-2.083981	0.121571	1.551236
C	1.626608	-1.839171	0.893916
C	-2.533056	-0.634219	0.480655
C	2.806555	-2.379471	-0.746864
H	1.620533	1.451739	-0.776621
H	0.780440	2.906474	1.761781
H	2.300138	3.136379	0.941461
H	1.948996	0.530938	2.121900
H	3.247031	1.038125	1.042919
H	0.851930	4.874422	0.261455
H	1.157911	3.851893	-1.119569
H	-0.530617	1.362827	2.284864
H	-1.224742	4.623646	-0.961883
H	-1.409169	3.757271	0.558705
H	-1.132363	2.871552	-0.938118
H	-2.136177	-1.333679	-1.511023
H	-2.662083	0.194242	2.461731
H	0.926095	-1.842638	1.714255
H	3.282041	-2.911790	-1.554344
H	3.747516	-0.480159	-0.901546

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	1.736977
Cl2	C17	1.729216
N3	C16	1.324516
N3	N4	1.337079
N3	C8	1.456120
N4	C18	1.319687
N4	H34	1.016500
N5	C16	1.324629
N5	C18	1.322707
C6	C7	1.533691
C6	H19	1.092456
C6	C8	1.536017
C6	C9	1.510795
C7	H21	1.093173
C7	H20	1.092399
C7	C10	1.525575
C8	H22	1.088897
C8	H23	1.089306
C9	C12	1.394524
C9	C11	1.393167
C10	H24	1.092730
C10	C13	1.521914
C10	H25	1.093740
C11	C14	1.388171
C12	H26	1.082119
C12	C15	1.382239
C13	H28	1.091669
C13	H27	1.090895
C13	H29	1.089896
C14	C17	1.381999
C14	H30	1.081154
C15	C17	1.385291
C15	H31	1.080964
C16	H32	1.078743
C18	H33	1.077717

Solvation input


CPCM Dielectric	-0.11819617Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.59783081	Eh
Nuclear Repulsion	1630.03198518	Eh
Electronic Energy	-3219.62981599	Eh
One Electron Energy	-5396.00265680	Eh
Two Electron Energy	2176.37284081	Eh
Potential Energy	-3174.81692384	Eh
Kinetic Energy	1585.21909303	Eh
Virial Ratio	2.00276223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.37440	-9.63081	5.74359
y	24.88918	-24.60568	0.28350
z	7.27475	-6.36422	0.91053
μ [Debye]			14.79890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59783081	Eh
Dispersion correction	-0.02018698	Eh
Final Single Point Energy	-1589.61801779	Eh
CPCM Dielectric	-0.11819617	Eh
Nuclear Repulsion	1630.03198518	Eh

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