oxpoconazole_CONF151_octanol

Title:	oxpoconazole_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212189
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF151_octanol
Cl	-4.796745	0.806954	-2.643648
O	2.507969	1.628925	0.203070
O	1.923110	-2.498076	-1.309608
N	2.349105	-0.583966	-0.172981
N	0.952356	-2.254595	0.725546
N	-0.880558	-2.993823	1.691234
C	2.044905	0.470196	0.848475
C	3.239792	-0.037171	-1.225975
C	3.637600	1.275164	-0.555642
C	0.548908	0.650435	1.106145
C	2.829657	0.245939	2.137762
C	4.468388	-0.895861	-1.485258
C	2.469959	0.250423	-2.514235
C	0.173281	2.002576	1.704934
C	1.787352	-1.785558	-0.337753
C	-1.306321	2.045348	2.105070
C	-2.224799	1.749403	0.952955
C	1.328421	-2.718760	1.961606
C	-0.384690	-2.467314	0.609158
C	-2.448377	2.702996	-0.037918
C	-2.823714	0.501053	0.808630
C	0.178941	-3.164345	2.539816
C	-3.237547	2.424830	-1.143042
C	-3.616310	0.201766	-0.290514
C	-3.813912	1.169374	-1.261336
H	4.528370	1.152242	0.073202
H	3.842160	2.066406	-1.276684
H	0.206403	-0.128344	1.789331
H	0.009531	0.514019	0.165567
H	3.879356	0.021057	1.948419
H	2.415608	-0.568564	2.726651
H	2.787668	1.143330	2.755502
H	5.199936	-0.310102	-2.045265
H	4.242820	-1.783635	-2.071466
H	4.940938	-1.207607	-0.552683
H	1.622781	0.913463	-2.331789
H	3.129241	0.743350	-3.230537
H	2.098130	-0.658022	-2.983018
H	0.768108	2.213262	2.597281
H	0.378806	2.805294	0.994225
H	-1.528660	3.034355	2.512814
H	-1.483782	1.328803	2.911000
H	2.352884	-2.731361	2.291932
H	-0.933598	-2.189119	-0.277418
H	-1.999343	3.685681	0.048573
H	-2.668066	-0.262258	1.561904
H	0.062874	-3.609088	3.515777
H	-3.399876	3.179495	-1.901027
H	-4.070503	-0.775683	-0.384273

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	C25	1.734386
O2	C9	1.406007
O2	C7	1.404859
O3	C15	1.212689
N4	C7	1.499056
N4	C8	1.483612
N4	C15	1.336615
N5	C15	1.431020
N5	C18	1.372850
N5	C19	1.358855
N6	C22	1.368104
N6	C19	1.301532
C7	C10	1.528688
C7	C11	1.525906
C8	C13	1.528060
C8	C9	1.526375
C8	C12	1.521192
C9	H26	1.097281
C9	H27	1.089867
C10	C14	1.525755
C10	H29	1.092805
C10	H28	1.091123
C11	H32	1.090264
C11	H30	1.090087
C11	H31	1.087034
C12	H33	1.091734
C12	H35	1.090956
C12	H34	1.087503
C13	H37	1.091200
C13	H36	1.091155
C13	H38	1.087790
C14	C16	1.533349
C14	H39	1.092928
C14	H40	1.091652
C16	C17	1.502849
C16	H42	1.092910
C16	H41	1.092623
C17	C20	1.393254
C17	C21	1.392087
C18	C22	1.361682
C18	H43	1.076475
C19	H44	1.079217
C20	C23	1.386169
C20	H45	1.083874
C21	C24	1.387768
C21	H46	1.083647
C22	H47	1.078781
C23	C25	1.386492
C23	H48	1.081855
C24	C25	1.384849
C24	H49	1.081891

Solvation input


CPCM Dielectric	-0.03023690Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52037431	Eh
Nuclear Repulsion	2469.74033907	Eh
Electronic Energy	-3983.26071338	Eh
One Electron Energy	-6976.64593865	Eh
Two Electron Energy	2993.38522527	Eh
Potential Energy	-3021.67892055	Eh
Kinetic Energy	1508.15854623	Eh
Virial Ratio	2.00355522
Dispersion correction	-0.030265770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.52669	-28.83679	2.68990
y	7.08568	-5.05605	2.02963
z	11.83309	-10.68370	1.14939
μ [Debye]			9.04969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52037431	Eh
Final Single Point Energy	-1513.55064008
CPCM Dielectric	-0.0302369	Eh
Nuclear Repulsion	2469.74033907	Eh
Dispersion correction	-0.030265770	Eh

Report data

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