oxpoconazole_CONF221_octanol

Title:	oxpoconazole_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212128
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_CONF221_octanol
Cl	-4.244622	2.287884	-3.174988
O	2.014565	1.460899	0.292920
O	1.412530	-2.663906	-1.220469
N	1.996098	-0.759054	-0.128670
N	1.284953	-2.665438	1.044434
N	1.685508	-3.817316	2.877273
C	1.694319	0.250762	0.939215
C	2.521759	-0.085869	-1.338943
C	2.990730	1.206943	-0.685885
C	0.200466	0.288183	1.259892
C	2.567614	0.102994	2.180202
C	3.692650	-0.825072	-1.966681
C	1.425091	0.203608	-2.362601
C	-0.225406	1.469186	2.124872
C	1.557519	-2.022977	-0.202273
C	-1.749635	1.563904	2.259359
C	-2.428649	1.757082	0.931963
C	0.118004	-3.324321	1.352208
C	2.200191	-3.021210	1.987999
C	-2.303422	2.961530	0.242323
C	-3.142162	0.727610	0.325984
C	0.382290	-4.004889	2.498446
C	-2.859151	3.135081	-1.015168
C	-3.707805	0.880678	-0.932350
C	-3.555257	2.085910	-1.595845
H	3.990328	1.091920	-0.245969
H	3.019777	2.045056	-1.382433
H	-0.092492	-0.634816	1.763842
H	-0.340429	0.314644	0.310041
H	2.205553	-0.666382	2.858536
H	2.564506	1.042333	2.733654
H	3.602564	-0.125780	1.924339
H	4.429121	-1.114401	-1.215750
H	4.189426	-0.163461	-2.678827
H	3.384093	-1.714785	-2.510991
H	0.982269	-0.710338	-2.752182
H	0.627385	0.816026	-1.939517
H	1.846888	0.752003	-3.206409
H	0.201184	1.379653	3.126777
H	0.152272	2.404940	1.707159
H	-1.987520	2.398820	2.923144
H	-2.133719	0.662834	2.743925
H	-0.773877	-3.228899	0.755742
H	3.224595	-2.685732	1.949942
H	-1.759230	3.785658	0.688806
H	-3.257465	-0.220331	0.838050
H	-0.295094	-4.617431	3.072511
H	-2.748086	4.077523	-1.534616
H	-4.253914	0.064655	-1.386402

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	1.734852
O2	C7	1.408789
O2	C9	1.405507
O3	C15	1.211831
N4	C7	1.500392
N4	C8	1.481303
N4	C15	1.339877
N5	C15	1.428750
N5	C18	1.374999
N5	C19	1.361818
N6	C22	1.370062
N6	C19	1.299804
C7	C10	1.528343
C7	C11	1.524640
C8	C13	1.527859
C8	C9	1.522426
C8	C12	1.520349
C9	H26	1.098159
C9	H27	1.090163
C10	C14	1.524574
C10	H29	1.093382
C10	H28	1.091658
C11	H32	1.090378
C11	H31	1.090264
C11	H30	1.087734
C12	H34	1.091635
C12	H33	1.090870
C12	H35	1.087690
C13	H38	1.091174
C13	H37	1.091050
C13	H36	1.087732
C14	C16	1.533079
C14	H39	1.092616
C14	H40	1.092136
C16	C17	1.503449
C16	H41	1.092833
C16	H42	1.092818
C17	C20	1.393549
C17	C21	1.391447
C18	C22	1.359000
C18	H43	1.077186
C19	H44	1.078609
C20	C23	1.385727
C20	H45	1.083826
C21	C24	1.388087
C21	H46	1.083558
C22	H47	1.078706
C23	C25	1.386546
C23	H48	1.081831
C24	C25	1.384226
C24	H49	1.081800

Solvation input


CPCM Dielectric	-0.03024578Eh
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	-1513.52078212	Eh
Nuclear Repulsion	2446.58154442	Eh
Electronic Energy	-3960.10232654	Eh
One Electron Energy	-6930.07097358	Eh
Two Electron Energy	2969.96864703	Eh
Potential Energy	-3021.67866158	Eh
Kinetic Energy	1508.15787946	Eh
Virial Ratio	2.00355593
Dispersion correction	-0.029287411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49138	-21.64490	0.84648
y	1.18770	0.71027	1.89797
z	11.90640	-11.42376	0.48264
μ [Debye]			5.42288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52078212	Eh
Final Single Point Energy	-1513.55006954
CPCM Dielectric	-0.03024578	Eh
Nuclear Repulsion	2446.58154442	Eh
Dispersion correction	-0.029287411	Eh

Report data

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