oxpoconazole_CONF20_octanol

Title:	oxpoconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212143
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_CONF20_octanol
Cl	-4.273562	1.268457	-2.783398
O	1.697132	1.391739	-0.553506
O	1.890784	-1.360103	2.518459
N	1.650564	-0.652592	0.374801
N	1.733797	-2.939107	0.894653
N	2.487301	-4.888399	0.205251
C	1.787446	0.795330	0.715426
C	1.123334	-0.810082	-1.010207
C	0.757584	0.652816	-1.288745
C	0.625989	1.250659	1.614059
C	3.148174	1.144202	1.284107
C	2.194351	-1.262432	-1.996459
C	-0.125079	-1.674384	-1.113704
C	0.449628	2.768455	1.685297
C	1.759600	-1.577186	1.332114
C	-1.014312	3.169960	1.912793
C	-1.890412	2.738650	0.769194
C	0.816757	-3.875850	1.304420
C	2.729749	-3.610978	0.257440
C	-1.804520	3.376588	-0.467388
C	-2.746797	1.646998	0.881557
C	1.290528	-5.065221	0.845224
C	-2.535691	2.938038	-1.560037
C	-3.483978	1.187908	-0.201623
C	-3.366877	1.837339	-1.418297
H	0.849217	0.908537	-2.344240
H	-0.271256	0.873301	-0.975421
H	0.765463	0.849180	2.616829
H	-0.291854	0.791599	1.238677
H	3.273088	0.768103	2.296227
H	3.261498	2.228676	1.320564
H	3.948865	0.744087	0.661194
H	1.807233	-1.181736	-3.013225
H	2.481991	-2.301407	-1.852389
H	3.090590	-0.644705	-1.929553
H	0.084180	-2.742001	-1.085190
H	-0.847632	-1.438280	-0.330891
H	-0.608408	-1.473999	-2.072144
H	1.058272	3.183893	2.491747
H	0.795219	3.244327	0.765518
H	-1.067150	4.254743	2.033701
H	-1.379724	2.733716	2.845857
H	-0.077407	-3.611761	1.843772
H	3.612198	-3.113225	-0.112814
H	-1.150336	4.232056	-0.589230
H	-2.840181	1.131528	1.830110
H	0.833204	-6.037550	0.941632
H	-2.452333	3.447614	-2.510750
H	-4.136637	0.332270	-0.091002

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	1.734706
O2	C7	1.405008
O2	C9	1.403330
O3	C15	1.213157
N4	C7	1.493734
N4	C8	1.490309
N4	C15	1.335369
N5	C15	1.430688
N5	C18	1.373448
N5	C19	1.359916
N6	C22	1.368611
N6	C19	1.301272
C7	C10	1.537481
C7	C11	1.515484
C8	C9	1.533436
C8	C12	1.524595
C8	C13	1.521928
C9	H27	1.097860
C9	H26	1.089890
C10	C14	1.529668
C10	H29	1.092741
C10	H28	1.089122
C11	H31	1.090988
C11	H32	1.090513
C11	H30	1.086941
C12	H33	1.090956
C12	H35	1.090554
C12	H34	1.087641
C13	H38	1.091956
C13	H37	1.091157
C13	H36	1.088305
C14	C16	1.534953
C14	H39	1.092428
C14	H40	1.091733
C16	C17	1.503795
C16	H42	1.092906
C16	H41	1.092778
C17	C20	1.394087
C17	C21	1.392022
C18	C22	1.360119
C18	H43	1.077113
C19	H44	1.078685
C20	C23	1.385936
C20	H45	1.083802
C21	C24	1.388337
C21	H46	1.083597
C22	H47	1.078825
C23	C25	1.386542
C23	H48	1.081883
C24	C25	1.384113
C24	H49	1.081812

Solvation input


CPCM Dielectric	-0.02974715Eh
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	-1513.52006621	Eh
Nuclear Repulsion	2476.75656945	Eh
Electronic Energy	-3990.27663565	Eh
One Electron Energy	-6990.09036885	Eh
Two Electron Energy	2999.81373319	Eh
Potential Energy	-3021.67625521	Eh
Kinetic Energy	1508.15618901	Eh
Virial Ratio	2.00355658
Dispersion correction	-0.031375775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15697	-16.86875	-0.71178
y	4.89465	-3.00839	1.88626
z	7.50574	-7.95358	-0.44784
μ [Debye]			5.24940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52006621	Eh
Final Single Point Energy	-1513.55144198
CPCM Dielectric	-0.02974715	Eh
Nuclear Repulsion	2476.75656945	Eh
Dispersion correction	-0.031375775	Eh

Report data

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