penconazole_CONF3_octanol

Title:	penconazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435294
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF3_octanol
Cl	-0.382219	-0.078634	2.321772
Cl	4.090874	1.433300	-0.168023
N	-1.179005	-2.133017	-0.731821
N	0.001404	-2.412624	-1.286904
N	-0.337286	-3.699129	0.513076
C	-1.821645	0.245277	-0.442095
C	-2.650576	1.354752	-1.097321
C	-2.009165	-1.058629	-1.229071
C	-0.355382	0.580960	-0.327241
C	-2.567468	2.710213	-0.403569
C	0.376285	0.443627	0.848688
C	0.351814	0.996083	-1.454459
C	-3.047369	2.702362	1.040173
C	1.738559	0.703909	0.913622
C	1.707505	1.264226	-1.427577
C	-1.366270	-2.903452	0.341811
C	2.392475	1.112079	-0.233024
C	0.469529	-3.355595	-0.509725
H	-2.225867	0.072976	0.556434
H	-2.356041	1.469250	-2.144809
H	-3.694503	1.025474	-1.116807
H	-1.760704	-0.924747	-2.281454
H	-3.052074	-1.372004	-1.175895
H	-1.542311	3.089042	-0.447048
H	-3.171639	3.418069	-0.977229
H	-0.171344	1.109861	-2.395651
H	-2.408269	2.099500	1.687364
H	-4.062950	2.308408	1.121245
H	-3.054733	3.712176	1.452998
H	2.275150	0.585847	1.844670
H	2.219123	1.582180	-2.325296
H	-2.253516	-2.855461	0.953348
H	1.426919	-3.819148	-0.691228

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.737257
Cl2	C17	1.729730
N3	C16	1.334662
N3	N4	1.334040
N3	C8	1.445937
N4	C18	1.308565
N5	C16	1.311961
N5	C18	1.347252
C6	C7	1.532117
C6	H19	1.090937
C6	C8	1.534492
C6	C9	1.508576
C7	H20	1.094117
C7	H21	1.094800
C7	C10	1.524950
C8	H22	1.089572
C8	H23	1.090271
C9	C11	1.391764
C9	C12	1.393942
C10	C13	1.521433
C10	H24	1.093777
C10	H25	1.093238
C11	C14	1.388436
C12	C15	1.382216
C12	H26	1.082812
C13	H29	1.090964
C13	H27	1.091214
C13	H28	1.092327
C14	H30	1.081073
C14	C17	1.381668
C15	C17	1.385384
C15	H31	1.081086
C16	H32	1.078650
C18	H33	1.079083

Solvation input


CPCM Dielectric	-0.02214054Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1589.16505626	Eh
Nuclear Repulsion	1599.03601338	Eh
Electronic Energy	-3188.20106964	Eh
One Electron Energy	-5355.34486876	Eh
Two Electron Energy	2167.14379913	Eh
Potential Energy	-3174.05523882	Eh
Kinetic Energy	1584.89018256	Eh
Virial Ratio	2.00269727
Dispersion correction	-0.018852615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.53750	25.55942	-1.97808
y	8.85696	-7.63473	1.22222
z	-8.53059	7.56243	-0.96816
μ [Debye]			6.40209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16505626	Eh
Final Single Point Energy	-1589.18390888
CPCM Dielectric	-0.02214054	Eh
Nuclear Repulsion	1599.03601338	Eh
Dispersion correction	-0.018852615	Eh

Report data

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