oxpoconazole_CONF14_octanol

Title:	oxpoconazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212197
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_CONF14_octanol
Cl	-4.628963	-1.130954	0.373081
O	3.343707	1.622743	0.426493
O	0.115869	-0.656667	1.608857
N	1.849729	-0.050840	0.270472
N	0.399272	-1.806222	-0.320561
N	-0.300813	-3.789493	-0.968649
C	2.213587	1.133538	1.102391
C	2.976861	-0.416128	-0.632554
C	4.053086	0.505464	-0.044455
C	1.135063	2.208780	1.091708
C	2.583021	0.750707	2.535702
C	3.416148	-1.868935	-0.516125
C	2.742769	-0.039934	-2.092480
C	0.752340	2.747023	-0.282552
C	0.780270	-0.788607	0.604618
C	-0.659567	3.347147	-0.299645
C	-1.709503	2.284513	-0.134107
C	-0.067360	-1.652754	-1.603259
C	0.206743	-3.109635	0.016908
C	-2.043053	1.458492	-1.205795
C	-2.318484	2.039291	1.092784
C	-0.488118	-2.889037	-1.982583
C	-2.938492	0.411028	-1.062117
C	-3.215664	0.993904	1.259102
C	-3.513587	0.183361	0.177773
H	4.607405	0.006242	0.760094
H	4.773584	0.830228	-0.794758
H	1.484798	3.030675	1.723168
H	0.261909	1.801173	1.600728
H	3.288609	-0.080102	2.577024
H	1.709916	0.471099	3.118803
H	3.047604	1.609918	3.021744
H	2.778443	-2.551919	-1.074771
H	3.459957	-2.199896	0.522335
H	4.420762	-1.967567	-0.932106
H	2.000310	-0.672161	-2.572925
H	2.438600	1.000866	-2.205488
H	3.673257	-0.172499	-2.646984
H	1.468389	3.505741	-0.603693
H	0.791125	1.953198	-1.032790
H	-0.809985	3.869588	-1.247380
H	-0.754383	4.098962	0.488247
H	-0.105026	-0.699812	-2.099824
H	0.485487	-3.497197	0.984643
H	-1.597885	1.633931	-2.178750
H	-2.089553	2.669113	1.944200
H	-0.927179	-3.173219	-2.926173
H	-3.180764	-0.218966	-1.907216
H	-3.670794	0.817169	2.224438

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	1.734829
O2	C7	1.404753
O2	C9	1.404750
O3	C15	1.211335
N4	C7	1.492392
N4	C8	1.489738
N4	C15	1.341528
N5	C15	1.427115
N5	C18	1.373540
N5	C19	1.360088
N6	C22	1.368929
N6	C19	1.300439
C7	C11	1.528863
C7	C10	1.522982
C8	C9	1.534097
C8	C13	1.525682
C8	C12	1.522228
C9	H26	1.097174
C9	H27	1.089745
C10	C14	1.524721
C10	H28	1.093877
C10	H29	1.089790
C11	H32	1.091017
C11	H30	1.090782
C11	H31	1.086508
C12	H35	1.091796
C12	H34	1.090804
C12	H33	1.088678
C13	H38	1.091264
C13	H37	1.090208
C13	H36	1.087099
C14	C16	1.534250
C14	H40	1.092941
C14	H39	1.091563
C16	C17	1.502984
C16	H42	1.093156
C16	H41	1.092599
C17	C20	1.393586
C17	C21	1.391493
C18	C22	1.359897
C18	H43	1.075218
C19	H44	1.079080
C20	C23	1.385509
C20	H45	1.084249
C21	C24	1.387598
C21	H46	1.083510
C22	H47	1.078840
C23	C25	1.385602
C23	H48	1.081564
C24	C25	1.383839
C24	H49	1.081782

Solvation input


CPCM Dielectric	-0.03101271Eh
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	-1513.51910648	Eh
Nuclear Repulsion	2559.27400956	Eh
Electronic Energy	-4072.79311604	Eh
One Electron Energy	-7156.25429551	Eh
Two Electron Energy	3083.46117947	Eh
Potential Energy	-3021.68374799	Eh
Kinetic Energy	1508.16464150	Eh
Virial Ratio	2.00355032
Dispersion correction	-0.033448459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.52367	-29.77671	2.74696
y	13.04919	-11.10396	1.94522
z	-3.79733	3.04783	-0.74950
μ [Debye]			8.76513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51910648	Eh
Final Single Point Energy	-1513.55255494
CPCM Dielectric	-0.03101271	Eh
Nuclear Repulsion	2559.27400956	Eh
Dispersion correction	-0.033448459	Eh

Report data

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