oxpoconazole_CONF195_octanol

Title:	oxpoconazole_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212149
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_CONF195_octanol
Cl	-5.331250	1.412838	-2.065713
O	1.551989	1.467828	-0.199979
O	2.120820	-1.658760	2.439679
N	1.790510	-0.694897	0.409737
N	1.990133	-3.022912	0.635643
N	2.714425	-5.054128	0.201249
C	1.585828	0.680170	0.965190
C	1.982329	-0.633024	-1.063874
C	2.355062	0.844378	-1.167502
C	0.229821	0.761817	1.664664
C	2.746629	1.136966	1.847782
C	3.121488	-1.485640	-1.602640
C	0.689231	-0.894536	-1.831339
C	-0.173643	2.124757	2.224362
C	1.975176	-1.729247	1.237071
C	-0.594611	3.194768	1.209514
C	-1.771211	2.775491	0.372504
C	0.958219	-3.674505	0.005474
C	3.013355	-3.911021	0.745787
C	-3.052720	2.752802	0.920678
C	-1.621736	2.369417	-0.950722
C	1.431004	-4.923638	-0.254889
C	-4.150448	2.337544	0.182880
C	-2.707651	1.951729	-1.707825
C	-3.966391	1.936428	-1.131260
H	3.425087	0.994641	-0.971908
H	2.127425	1.265983	-2.146372
H	0.245269	0.058086	2.498157
H	-0.535719	0.401044	0.972312
H	3.712765	0.877452	1.412336
H	2.704916	0.712641	2.846686
H	2.713306	2.222404	1.944839
H	3.387042	-1.113195	-2.593985
H	2.854991	-2.533604	-1.726668
H	4.015244	-1.417053	-0.981455
H	0.834983	-0.655550	-2.885902
H	0.387496	-1.938214	-1.783750
H	-0.136060	-0.284880	-1.462173
H	-1.014603	1.953423	2.902025
H	0.623613	2.529010	2.852943
H	0.241143	3.469261	0.566989
H	-0.858630	4.095366	1.770241
H	-0.008000	-3.225933	-0.144848
H	3.951384	-3.649475	1.210743
H	-3.205869	3.069893	1.945817
H	-0.640275	2.375123	-1.406003
H	0.909643	-5.736927	-0.734979
H	-5.136042	2.331299	0.628873
H	-2.566988	1.642287	-2.734935

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	1.734990
O2	C7	1.406829
O2	C9	1.403466
O3	C15	1.213444
N4	C7	1.497074
N4	C8	1.487331
N4	C15	1.337334
N5	C15	1.426712
N5	C18	1.373511
N5	C19	1.359357
N6	C22	1.368305
N6	C19	1.300990
C7	C11	1.528100
C7	C10	1.527968
C8	C9	1.527215
C8	C13	1.526268
C8	C12	1.521482
C9	H26	1.098084
C9	H27	1.089842
C10	C14	1.527629
C10	H29	1.093417
C10	H28	1.090957
C11	H30	1.091045
C11	H32	1.090278
C11	H31	1.086094
C12	H33	1.091787
C12	H35	1.090585
C12	H34	1.088408
C13	H36	1.091083
C13	H38	1.090445
C13	H37	1.087461
C14	C16	1.533641
C14	H39	1.093525
C14	H40	1.092772
C16	C17	1.503585
C16	H42	1.093251
C16	H41	1.089344
C17	C20	1.394014
C17	C21	1.392180
C18	C22	1.360753
C18	H43	1.075822
C19	H44	1.079115
C20	C23	1.386287
C20	H45	1.083933
C21	C24	1.388121
C21	H46	1.081933
C22	H47	1.078769
C23	C25	1.386267
C23	H48	1.081825
C24	C25	1.384589
C24	H49	1.081894

Solvation input


CPCM Dielectric	-0.02978960Eh
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	-1513.51932704	Eh
Nuclear Repulsion	2437.55866955	Eh
Electronic Energy	-3951.07799659	Eh
One Electron Energy	-6911.74937448	Eh
Two Electron Energy	2960.67137789	Eh
Potential Energy	-3021.67688242	Eh
Kinetic Energy	1508.15755538	Eh
Virial Ratio	2.00355518
Dispersion correction	-0.030515269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95636	-23.41312	0.54324
y	5.08788	-3.03574	2.05214
z	4.54832	-5.48510	-0.93679
μ [Debye]			5.89782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51932704	Eh
Final Single Point Energy	-1513.54984231
CPCM Dielectric	-0.0297896	Eh
Nuclear Repulsion	2437.55866955	Eh
Dispersion correction	-0.030515269	Eh

Report data

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