oxpoconazole_CONF383_octanol

Title:	oxpoconazole_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212022
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_CONF383_octanol
Cl	-6.072293	1.960335	-2.034818
O	2.917394	1.545629	-0.258827
O	1.653120	-1.342069	2.415516
N	2.299360	-0.535457	0.397313
N	1.774632	-2.809534	0.686132
N	0.762126	-4.672573	0.103077
C	2.536723	0.844992	0.904718
C	2.604343	-0.623050	-1.052270
C	2.473759	0.857051	-1.400807
C	1.291215	1.483068	1.532088
C	3.709893	0.901171	1.872360
C	4.034386	-1.096498	-1.297864
C	1.613179	-1.422766	-1.885452
C	0.025712	1.478251	0.685562
C	1.912519	-1.495488	1.241170
C	-1.176696	2.007044	1.471489
C	-2.423232	2.013518	0.634059
C	2.763685	-3.741224	0.491818
C	0.589593	-3.432210	0.458520
C	-2.798635	3.143114	-0.087828
C	-3.204616	0.866931	0.511614
C	2.113190	-4.879796	0.124165
C	-3.917241	3.137815	-0.908540
C	-4.325825	0.840048	-0.303965
C	-4.672185	1.980788	-1.010730
H	3.102680	1.134706	-2.247422
H	1.437786	1.107286	-1.655993
H	1.563136	2.517400	1.763990
H	1.090313	1.005384	2.490737
H	4.590381	0.413177	1.453792
H	3.473876	0.428350	2.822830
H	3.964648	1.941969	2.076014
H	4.765753	-0.469839	-0.786773
H	4.254817	-1.058338	-2.365674
H	4.186228	-2.125154	-0.976257
H	1.790674	-2.496151	-1.856591
H	0.580192	-1.222692	-1.599367
H	1.722299	-1.117576	-2.928057
H	0.158406	2.096274	-0.205627
H	-0.204826	0.467359	0.335539
H	-0.962552	3.017739	1.828544
H	-1.328285	1.387043	2.359017
H	3.805404	-3.528588	0.660140
H	-0.355937	-2.919795	0.552765
H	-2.211500	4.050653	-0.011082
H	-2.939918	-0.027094	1.064179
H	2.549196	-5.837043	-0.116276
H	-4.193308	4.027714	-1.458240
H	-4.920380	-0.060278	-0.383045

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	1.734784
O2	C7	1.410546
O2	C9	1.405372
O3	C15	1.212400
N4	C7	1.489779
N4	C8	1.483906
N4	C15	1.335440
N5	C15	1.433107
N5	C18	1.372600
N5	C19	1.357884
N6	C22	1.367026
N6	C19	1.301771
C7	C10	1.533631
C7	C11	1.521780
C8	C12	1.526267
C8	C9	1.526181
C8	C13	1.521888
C9	H27	1.095891
C9	H26	1.090592
C10	C14	1.522540
C10	H28	1.094332
C10	H29	1.089748
C11	H32	1.090704
C11	H30	1.090228
C11	H31	1.087500
C12	H34	1.090992
C12	H33	1.090327
C12	H35	1.088403
C13	H38	1.091821
C13	H37	1.090384
C13	H36	1.088344
C14	C16	1.530715
C14	H40	1.094334
C14	H39	1.092601
C16	C17	1.501727
C16	H42	1.093200
C16	H41	1.093092
C17	C21	1.392916
C17	C20	1.392133
C18	C22	1.361859
C18	H43	1.076441
C19	H44	1.079573
C20	C23	1.387399
C20	H45	1.083626
C21	C24	1.386723
C21	H46	1.083824
C22	H47	1.078997
C23	C25	1.385314
C23	H48	1.081806
C24	C25	1.385918
C24	H49	1.081821

Solvation input


CPCM Dielectric	-0.03191012Eh
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	-1513.52194338	Eh
Nuclear Repulsion	2387.99980015	Eh
Electronic Energy	-3901.52174353	Eh
One Electron Energy	-6812.61069168	Eh
Two Electron Energy	2911.08894815	Eh
Potential Energy	-3021.67604699	Eh
Kinetic Energy	1508.15410360	Eh
Virial Ratio	2.00355921
Dispersion correction	-0.028621957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.17452	-31.13123	2.04329
y	0.03237	1.43062	1.46300
z	3.32564	-4.21416	-0.88852
μ [Debye]			6.77515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52194338	Eh
Final Single Point Energy	-1513.55056534
CPCM Dielectric	-0.03191012	Eh
Nuclear Repulsion	2387.99980015	Eh
Dispersion correction	-0.028621957	Eh

Report data

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