oxpoconazole_CONF44_octanol

Title:	oxpoconazole_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435743
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF44_octanol
Cl	-5.266160	-0.991468	0.467772
O	3.063058	1.624567	0.541330
O	2.456586	-2.109482	-1.737789
N	2.589903	-0.444260	-0.207940
N	0.596894	-1.673914	-0.530627
N	-1.525375	-2.116426	-0.918420
C	2.021478	0.681815	0.603330
C	4.038251	-0.219962	-0.446528
C	4.276108	0.914229	0.546477
C	0.789998	1.316691	-0.033699
C	1.781207	0.280018	2.060575
C	4.895908	-1.426680	-0.096777
C	4.312987	0.274043	-1.866168
C	0.353497	2.612513	0.643428
C	1.958367	-1.421833	-0.870007
C	-0.938829	3.169836	0.036707
C	-2.076187	2.191030	0.126577
C	0.062238	-2.093978	0.664827
C	-0.404994	-1.732774	-1.452073
C	-2.536724	1.515124	-0.998442
C	-2.645452	1.877379	1.359330
C	-1.247263	-2.352369	0.399850
C	-3.519908	0.541508	-0.906468
C	-3.631441	0.910277	1.471979
C	-4.055543	0.243421	0.333163
H	4.519585	0.532783	1.546445
H	5.080322	1.580713	0.234714
H	-0.039139	0.612215	0.011946
H	0.992469	1.505168	-1.092803
H	1.822743	1.165176	2.695368
H	2.530254	-0.422652	2.425238
H	0.801389	-0.168908	2.204091
H	5.940185	-1.115450	-0.030052
H	4.837231	-2.213134	-0.845942
H	4.615172	-1.847677	0.869643
H	4.070397	-0.474688	-2.616287
H	3.747355	1.179802	-2.090179
H	5.373067	0.511801	-1.969351
H	0.192603	2.445332	1.711742
H	1.133416	3.371803	0.561934
H	-0.766398	3.441300	-1.007759
H	-1.196455	4.094384	0.559633
H	0.652619	-2.222217	1.554655
H	-0.249581	-1.456721	-2.483642
H	-2.109039	1.735865	-1.969235
H	-2.312627	2.389797	2.254727
H	-1.998888	-2.707120	1.087384
H	-3.849381	0.014809	-1.791015
H	-4.059186	0.677660	2.438165

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	1.734550
O2	C7	1.406241
O2	C9	1.405737
O3	C15	1.214137
N4	C15	1.338962
N4	C8	1.484906
N4	C7	1.499770
N5	C19	1.362464
N5	C18	1.375289
N5	C15	1.425599
N6	C19	1.298933
N6	C22	1.367791
C7	C11	1.530599
C7	C10	1.524932
C8	C13	1.528037
C8	C12	1.521207
C8	C9	1.526114
C9	H26	1.097597
C9	H27	1.090026
C10	H29	1.094632
C10	C14	1.525840
C10	H28	1.088962
C11	H30	1.090042
C11	H32	1.087279
C11	H31	1.089860
C12	H35	1.090880
C12	H33	1.091710
C12	H34	1.087750
C13	H36	1.087256
C13	H37	1.091109
C13	H38	1.091304
C14	H39	1.093221
C14	C16	1.532588
C14	H40	1.091529
C16	H42	1.092983
C16	C17	1.503237
C16	H41	1.092856
C17	C20	1.390903
C17	C21	1.393599
C18	H43	1.075541
C18	C22	1.360798
C19	H44	1.079117
C20	H45	1.083550
C20	C23	1.386736
C21	H46	1.084011
C21	C24	1.385695
C22	H47	1.078653
C23	H48	1.080920
C23	C25	1.382912
C24	H49	1.081939
C24	C25	1.386168

Solvation input


CPCM Dielectric	-0.02992994Eh
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	-1513.51922744	Eh
Nuclear Repulsion	2505.42152261	Eh
Electronic Energy	-4018.94075006	Eh
One Electron Energy	-7048.48055223	Eh
Two Electron Energy	3029.53980218	Eh
Potential Energy	-3021.68245058	Eh
Kinetic Energy	1508.16322313	Eh
Virial Ratio	2.00355134
Dispersion correction	-0.032089602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.27872	-32.78939	2.48933
y	13.26957	-11.35807	1.91150
z	3.49059	-1.86946	1.62113
μ [Debye]			8.97894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51922744	Eh
Final Single Point Energy	-1513.55131704
CPCM Dielectric	-0.02992994	Eh
Nuclear Repulsion	2505.42152261	Eh
Dispersion correction	-0.032089602	Eh

Report data

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