oxpoconazole_CONF140_water

Title:	oxpoconazole_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211942
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_CONF140_water
Cl	-6.037399	1.472325	-1.967437
O	2.945829	1.628738	-0.267223
O	1.867895	-1.258983	2.477641
N	2.344237	-0.432820	0.418801
N	1.603401	-2.642304	0.701185
N	1.642569	-4.824913	0.421143
C	2.608319	0.947859	0.918823
C	2.779870	-0.570095	-0.997784
C	3.613832	0.708589	-1.098546
C	1.371867	1.611283	1.518277
C	3.783459	0.993824	1.891789
C	3.655229	-1.783954	-1.272941
C	1.623327	-0.497272	-1.989269
C	0.111799	1.533771	0.670156
C	1.953847	-1.381108	1.270831
C	-1.070493	2.226102	1.349670
C	-2.331183	2.065268	0.550460
C	0.498498	-2.953600	-0.052446
C	2.243150	-3.808442	0.970380
C	-2.734652	3.032131	-0.365716
C	-3.099631	0.908948	0.667863
C	0.546216	-4.303015	-0.213131
C	-3.871110	2.860025	-1.143465
C	-4.237888	0.716856	-0.099856
C	-4.613642	1.699197	-1.002783
H	4.645292	0.536028	-0.767071
H	3.645322	1.101955	-2.113693
H	1.632736	2.658364	1.699162
H	1.180619	1.179092	2.501219
H	4.674541	0.520370	1.478490
H	3.552805	0.506925	2.834699
H	4.023846	2.035868	2.104759
H	4.382981	-1.953849	-0.478935
H	4.211414	-1.604598	-2.194459
H	3.081318	-2.695783	-1.427739
H	1.015285	0.394537	-1.843965
H	2.028389	-0.461468	-3.001360
H	0.974185	-1.367894	-1.939571
H	0.278514	1.990148	-0.308136
H	-0.157610	0.489874	0.485180
H	-0.845640	3.286651	1.485261
H	-1.211338	1.803522	2.348037
H	-0.230278	-2.221243	-0.353738
H	3.149653	-3.843523	1.553829
H	-2.156441	3.941349	-0.477483
H	-2.809387	0.140348	1.374361
H	-0.156951	-4.924851	-0.742734
H	-4.170375	3.624769	-1.847268
H	-4.822764	-0.186343	0.008998

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	1.734679
O2	C7	1.408621
O2	C9	1.408545
O3	C15	1.216015
N4	C7	1.491991
N4	C8	1.488400
N4	C15	1.333270
N5	C15	1.427559
N5	C18	1.373199
N5	C19	1.357064
N6	C22	1.369916
N6	C19	1.302141
C7	C11	1.526345
C7	C10	1.525874
C8	C9	1.529928
C8	C13	1.525102
C8	C12	1.521650
C9	H26	1.097070
C9	H27	1.089152
C10	C14	1.520884
C10	H28	1.094144
C10	H29	1.090660
C11	H30	1.090414
C11	H32	1.090412
C11	H31	1.085979
C12	H34	1.091195
C12	H33	1.090382
C12	H35	1.088471
C13	H37	1.090727
C13	H36	1.089106
C13	H38	1.087124
C14	C16	1.529338
C14	H40	1.093855
C14	H39	1.092304
C16	C17	1.501314
C16	H42	1.093228
C16	H41	1.092569
C17	C21	1.393331
C17	C20	1.391758
C18	C22	1.359786
C18	H43	1.076215
C19	H44	1.078606
C20	C23	1.387822
C20	H45	1.083281
C21	C24	1.386334
C21	H46	1.083571
C22	H47	1.077777
C23	C25	1.385160
C23	H48	1.081541
C24	C25	1.386168
C24	H49	1.081526

Solvation input


CPCM Dielectric	-0.03681947Eh
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	-1513.51249009	Eh
Nuclear Repulsion	2398.12489851	Eh
Electronic Energy	-3911.63738860	Eh
One Electron Energy	-6832.96541386	Eh
Two Electron Energy	2921.32802526	Eh
Potential Energy	-3021.68771491	Eh
Kinetic Energy	1508.17522482	Eh
Virial Ratio	2.00353889
Dispersion correction	-0.028794918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.43737	-30.75374	1.68363
y	2.59667	-0.77863	1.81803
z	2.65724	-3.81785	-1.16061
μ [Debye]			6.95491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51249009	Eh
Final Single Point Energy	-1513.54128501
CPCM Dielectric	-0.03681947	Eh
Nuclear Repulsion	2398.12489851	Eh
Dispersion correction	-0.028794918	Eh

Report data

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