oxpoconazole_CONF81_water

Title:	oxpoconazole_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211812
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_CONF81_water
Cl	-5.223375	-0.683254	-0.677987
O	3.351325	1.159004	1.216856
O	1.974537	-1.942967	-1.706030
N	2.343872	-0.288634	-0.202256
N	0.540238	-1.790116	0.045924
N	-0.727781	-3.210622	1.150292
C	2.197879	0.348174	1.142758
C	3.551469	0.211249	-0.901904
C	3.822009	1.462709	-0.076205
C	0.927506	1.192220	1.283816
C	2.299801	-0.642742	2.294670
C	4.707263	-0.778051	-0.771470
C	3.305962	0.600915	-2.352635
C	0.708567	2.287544	0.249702
C	1.686271	-1.341692	-0.690869
C	-0.620563	3.027129	0.447681
C	-1.814832	2.157824	0.179771
C	-0.752232	-1.346178	-0.098642
C	0.490314	-2.927457	0.785794
C	-2.517139	1.548973	1.215326
C	-2.211405	1.890507	-1.129689
C	-1.512769	-2.232477	0.598567
C	-3.571237	0.683000	0.962298
C	-3.263306	1.029851	-1.404584
C	-3.929395	0.424777	-0.349867
H	4.886546	1.690270	-0.016325
H	3.314460	2.334054	-0.502021
H	0.969073	1.645268	2.279157
H	0.067967	0.520733	1.308720
H	3.096259	-1.369101	2.130638
H	1.368747	-1.174718	2.472597
H	2.527447	-0.092819	3.207993
H	5.599367	-0.358939	-1.238261
H	4.492182	-1.724654	-1.263530
H	4.943855	-0.980493	0.273993
H	2.386163	1.177803	-2.458815
H	4.130229	1.233295	-2.687176
H	3.259062	-0.255235	-3.019838
H	1.506801	3.028595	0.313703
H	0.739070	1.876155	-0.764322
H	-0.638333	3.888591	-0.223181
H	-0.666990	3.421952	1.465466
H	-1.002540	-0.475014	-0.680688
H	1.376232	-3.493534	1.028899
H	-2.236840	1.743551	2.243373
H	-1.688558	2.356807	-1.956274
H	-2.582759	-2.220628	0.729548
H	-4.096836	0.211132	1.781229
H	-3.552255	0.831446	-2.427741

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	1.734872
O2	C7	1.411869
O2	C9	1.409180
O3	C15	1.214570
N4	C7	1.495293
N4	C8	1.482458
N4	C15	1.334209
N5	C15	1.434343
N5	C18	1.374212
N5	C19	1.357735
N6	C22	1.370173
N6	C19	1.302611
C7	C10	1.531718
C7	C11	1.522893
C8	C12	1.526954
C8	C9	1.523523
C8	C13	1.522082
C9	H27	1.094608
C9	H26	1.090233
C10	C14	1.522189
C10	H28	1.094388
C10	H29	1.091019
C11	H30	1.090344
C11	H32	1.090136
C11	H31	1.086977
C12	H35	1.090849
C12	H33	1.090595
C12	H34	1.088320
C13	H37	1.091439
C13	H36	1.090919
C13	H38	1.086440
C14	C16	1.533874
C14	H40	1.094722
C14	H39	1.091068
C16	C17	1.501248
C16	H42	1.092670
C16	H41	1.092011
C17	C21	1.394064
C17	C20	1.391513
C18	C22	1.360163
C18	H43	1.077199
C19	H44	1.079071
C20	C23	1.387464
C20	H45	1.083194
C21	C24	1.386648
C21	H46	1.083535
C22	H47	1.078042
C23	C25	1.384461
C23	H48	1.081463
C24	C25	1.386440
C24	H49	1.081530

Solvation input


CPCM Dielectric	-0.03747720Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.50905908	Eh
Nuclear Repulsion	2523.46961364	Eh
Electronic Energy	-4036.97867272	Eh
One Electron Energy	-7083.69786128	Eh
Two Electron Energy	3046.71918856	Eh
Potential Energy	-3021.67812369	Eh
Kinetic Energy	1508.16906461	Eh
Virial Ratio	2.00354071
Dispersion correction	-0.033357762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.51311	-31.52451	1.98860
y	14.17048	-10.95568	3.21480
z	2.74075	-2.49403	0.24672
μ [Debye]			9.62880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50905908	Eh
Final Single Point Energy	-1513.54241684
CPCM Dielectric	-0.0374772	Eh
Nuclear Repulsion	2523.46961364	Eh
Dispersion correction	-0.033357762	Eh

Report data

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