oxpoconazole_CONF200_octanol

Title:	oxpoconazole_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212142
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_CONF200_octanol
Cl	-5.405091	1.675915	-1.963212
O	1.171858	1.305036	-0.446277
O	2.245784	-1.538890	2.353885
N	1.706241	-0.757468	0.293828
N	2.452649	-2.964675	0.597791
N	2.370623	-5.145918	0.327475
C	1.430073	0.636471	0.763533
C	1.399101	-0.890701	-1.153628
C	0.576875	0.387580	-1.325106
C	0.202173	0.656302	1.684409
C	2.654745	1.287569	1.382474
C	2.655242	-0.814977	-2.016691
C	0.548771	-2.095924	-1.527072
C	-0.142166	2.004217	2.315444
C	2.125531	-1.685242	1.155467
C	-0.596569	3.123043	1.374746
C	-1.793373	2.766719	0.536083
C	3.635128	-3.324362	0.000054
C	1.742080	-4.105214	0.793459
C	-1.748364	2.823025	-0.853302
C	-2.990001	2.371708	1.133230
C	3.554676	-4.673411	-0.166609
C	-2.850583	2.492755	-1.630107
C	-4.101794	2.035897	0.377063
C	-4.020808	2.097273	-1.005679
H	0.630312	0.780100	-2.340608
H	-0.479806	0.212766	-1.085768
H	0.374146	-0.044152	2.500833
H	-0.664679	0.270805	1.139626
H	3.540650	1.105350	0.773173
H	2.846255	0.927065	2.389876
H	2.509745	2.366964	1.439162
H	2.370449	-0.746015	-3.067862
H	3.277804	-1.701321	-1.915668
H	3.261499	0.059191	-1.776791
H	1.124352	-3.013999	-1.627216
H	-0.261582	-2.259980	-0.816510
H	0.093346	-1.905781	-2.501195
H	-0.936019	1.816384	3.043484
H	0.701260	2.368544	2.906945
H	0.220934	3.438200	0.726226
H	-0.841968	3.992923	1.991586
H	4.415601	-2.615480	-0.217948
H	0.769785	-4.100778	1.261875
H	-0.837268	3.133464	-1.349210
H	-3.068203	2.325645	2.213094
H	4.293073	-5.325152	-0.607055
H	-2.789619	2.544007	-2.709056
H	-5.019213	1.732922	0.863872

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	1.735123
O2	C7	1.406163
O2	C9	1.402879
O3	C15	1.213295
N4	C7	1.496649
N4	C8	1.485670
N4	C15	1.333788
N5	C15	1.433512
N5	C18	1.372924
N5	C19	1.357948
N6	C22	1.367247
N6	C19	1.302026
C7	C10	1.534974
C7	C11	1.518828
C8	C9	1.529530
C8	C12	1.525943
C8	C13	1.521540
C9	H27	1.097459
C9	H26	1.090033
C10	C14	1.527629
C10	H29	1.093997
C10	H28	1.089385
C11	H32	1.090565
C11	H30	1.090541
C11	H31	1.086967
C12	H33	1.091248
C12	H35	1.090536
C12	H34	1.087839
C13	H38	1.092008
C13	H37	1.090176
C13	H36	1.088202
C14	C16	1.530740
C14	H39	1.093401
C14	H40	1.092692
C16	C17	1.504215
C16	H42	1.094259
C16	H41	1.090052
C17	C21	1.394466
C17	C20	1.391254
C18	C22	1.361684
C18	H43	1.076651
C19	H44	1.079255
C20	C23	1.388305
C20	H45	1.082771
C21	C24	1.385872
C21	H46	1.083671
C22	H47	1.078883
C23	C25	1.384104
C23	H48	1.081885
C24	C25	1.386471
C24	H49	1.081866

Solvation input


CPCM Dielectric	-0.03056176Eh
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	-1513.51993679	Eh
Nuclear Repulsion	2440.00685196	Eh
Electronic Energy	-3953.52678875	Eh
One Electron Energy	-6916.55946338	Eh
Two Electron Energy	2963.03267462	Eh
Potential Energy	-3021.67667549	Eh
Kinetic Energy	1508.15673870	Eh
Virial Ratio	2.00355613
Dispersion correction	-0.030728329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05501	-21.70554	0.34947
y	2.84381	-0.91452	1.92929
z	3.75154	-4.74817	-0.99663
μ [Debye]			5.59055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51993679	Eh
Final Single Point Energy	-1513.55066512
CPCM Dielectric	-0.03056176	Eh
Nuclear Repulsion	2440.00685196	Eh
Dispersion correction	-0.030728329	Eh

Report data

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