oxpoconazole_CONF49_octanol

Title:	oxpoconazole_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211997
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_CONF49_octanol
Cl	-4.181338	1.522877	-2.749317
O	1.585523	1.481482	-0.369978
O	1.952952	-1.553739	2.400482
N	1.648854	-0.651307	0.340780
N	1.807092	-2.976164	0.639343
N	1.234632	-5.088693	0.418614
C	1.728204	0.759377	0.826866
C	1.141549	-0.687070	-1.058474
C	0.683687	0.770504	-1.177012
C	0.565587	1.065749	1.784275
C	3.083733	1.108720	1.408247
C	2.250453	-0.954634	-2.071642
C	-0.045556	-1.612429	-1.282753
C	0.342856	2.558998	2.034604
C	1.807394	-1.661098	1.200676
C	-1.137667	2.891949	2.265004
C	-1.964987	2.588584	1.046583
C	2.791539	-3.566405	-0.114878
C	0.909914	-3.947637	0.953126
C	-2.782070	1.463370	0.984894
C	-1.865364	3.386921	-0.091680
C	2.413208	-4.867822	-0.240078
C	-3.467960	1.126881	-0.174361
C	-2.545917	3.072647	-1.257193
C	-3.338925	1.935604	-1.290278
H	0.748849	1.142605	-2.199258
H	-0.353683	0.893235	-0.838320
H	0.730051	0.553384	2.730979
H	-0.340949	0.624266	1.362957
H	3.887175	0.820347	0.729760
H	3.249435	0.626792	2.368108
H	3.148669	2.186138	1.566372
H	1.870379	-0.782759	-3.079806
H	2.602626	-1.983117	-2.038472
H	3.103885	-0.293165	-1.919117
H	-0.784242	-1.528677	-0.484392
H	-0.539257	-1.322165	-2.212442
H	0.236647	-2.657819	-1.393640
H	0.918192	2.888355	2.902713
H	0.696861	3.153073	1.189792
H	-1.225714	3.950321	2.522182
H	-1.516568	2.329749	3.122160
H	3.667803	-3.036288	-0.446302
H	0.033858	-3.746894	1.550543
H	-2.884204	0.825341	1.854723
H	-1.240732	4.272514	-0.076605
H	2.932582	-5.655528	-0.763153
H	-4.090476	0.242506	-0.200826
H	-2.453523	3.705971	-2.129413

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	1.734589
O2	C7	1.405073
O2	C9	1.403603
O3	C15	1.213362
N4	C7	1.494191
N4	C8	1.488808
N4	C15	1.335752
N5	C15	1.429858
N5	C18	1.373452
N5	C19	1.359098
N6	C22	1.368101
N6	C19	1.301212
C7	C10	1.536937
C7	C11	1.515752
C8	C9	1.532387
C8	C12	1.525702
C8	C13	1.521778
C9	H27	1.098140
C9	H26	1.089813
C10	C14	1.530381
C10	H29	1.092805
C10	H28	1.088951
C11	H32	1.090894
C11	H30	1.090423
C11	H31	1.086759
C12	H33	1.091051
C12	H35	1.090482
C12	H34	1.087614
C13	H37	1.091932
C13	H36	1.090895
C13	H38	1.088474
C14	C16	1.534891
C14	H39	1.092292
C14	H40	1.091766
C16	C17	1.503675
C16	H42	1.092864
C16	H41	1.092723
C17	C21	1.393883
C17	C20	1.391954
C18	C22	1.361064
C18	H43	1.076431
C19	H44	1.079203
C20	C23	1.388359
C20	H45	1.083566
C21	C24	1.385764
C21	H46	1.083821
C22	H47	1.078813
C23	C25	1.384180
C23	H48	1.081825
C24	C25	1.386659
C24	H49	1.081852

Solvation input


CPCM Dielectric	-0.02981894Eh
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	-1513.52009631	Eh
Nuclear Repulsion	2480.30979685	Eh
Electronic Energy	-3993.82989316	Eh
One Electron Energy	-6997.23089378	Eh
Two Electron Energy	3003.40100062	Eh
Potential Energy	-3021.67816496	Eh
Kinetic Energy	1508.15806865	Eh
Virial Ratio	2.00355535
Dispersion correction	-0.031483045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70794	-17.40397	0.30397
y	4.47834	-2.41662	2.06172
z	7.37188	-8.12413	-0.75225
μ [Debye]			5.63165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52009631	Eh
Final Single Point Energy	-1513.55157935
CPCM Dielectric	-0.02981894	Eh
Nuclear Repulsion	2480.30979685	Eh
Dispersion correction	-0.031483045	Eh

Report data

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