cyproconazole_RR_CONF17_water

Title:	cyproconazole_RR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210293
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF17_water
Cl	4.100310	-1.877257	-0.274003
O	-1.776469	0.929947	-1.704619
N	-0.704565	2.441125	0.590442
N	-0.390218	3.070996	-0.546824
N	1.029620	3.657771	1.080610
C	-2.515717	-1.459111	1.078559
C	-3.134687	-2.801793	1.338253
C	-1.646398	-2.645220	1.361141
C	-2.585268	-0.775078	-0.276099
C	-1.518869	0.345112	-0.444998
C	-2.550637	-1.753852	-1.445341
C	-1.733986	1.425615	0.635136
C	-0.101204	-0.207410	-0.388870
C	0.546216	-0.444165	0.822251
C	0.584633	-0.504147	-1.562874
C	1.832896	-0.955656	0.867709
C	1.871428	-1.022725	-1.537931
C	0.156506	2.792236	1.541826
C	2.487965	-1.241680	-0.318634
C	0.652340	3.784524	-0.202064
H	-2.624908	-0.780800	1.918272
H	-3.575827	-3.350493	0.516388
H	-3.652454	-2.935322	2.279599
H	-1.133944	-2.682478	2.313874
H	-1.080454	-3.076043	0.545173
H	-3.552061	-0.257188	-0.316090
H	-2.631294	-1.238165	-2.399390
H	-3.393481	-2.441958	-1.392824
H	-1.637294	-2.349419	-1.469374
H	-1.724907	1.024001	1.644755
H	-2.709411	1.889607	0.482297
H	-1.240708	1.736722	-1.772346
H	0.054015	-0.244710	1.764509
H	0.120786	-0.333414	-2.523974
H	2.313824	-1.126129	1.821036
H	2.382898	-1.246285	-2.464152
H	0.104598	2.410342	2.548990
H	1.154153	4.427658	-0.907417

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	C19	1.733668
O2	C10	1.412457
O2	H32	0.970831
N3	C12	1.446709
N3	N4	1.337507
N3	C18	1.330358
N4	C20	1.309545
N5	C20	1.343004
N5	C18	1.313088
C6	C9	1.519157
C6	C7	1.501120
C6	C8	1.497472
C6	H21	1.084964
C7	C8	1.496677
C7	H23	1.082610
C7	H22	1.082191
C8	H25	1.082453
C8	H24	1.082450
C9	C10	1.555815
C9	C11	1.525229
C9	H26	1.097496
C10	C12	1.542871
C10	C13	1.522565
C11	H29	1.090630
C11	H28	1.089327
C11	H27	1.087496
C12	H31	1.090918
C12	H30	1.086603
C13	C14	1.393564
C13	C15	1.391658
C14	C16	1.385365
C14	H33	1.081617
C15	C17	1.387583
C15	H34	1.080748
C16	C19	1.385040
C16	H35	1.081289
C17	C19	1.383743
C17	H36	1.081419
C18	H37	1.078386
C20	H38	1.078406

Solvation input


CPCM Dielectric	-0.02999275Eh
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	-1282.17283284	Eh
Nuclear Repulsion	1743.88280616	Eh
Electronic Energy	-3026.05563900	Eh
One Electron Energy	-5216.04984855	Eh
Two Electron Energy	2189.99420954	Eh
Potential Energy	-2560.08599312	Eh
Kinetic Energy	1277.91316028	Eh
Virial Ratio	2.00333330
Dispersion correction	-0.022106555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.00318	25.48115	-1.52203
y	-7.36246	6.89255	-0.46991
z	2.83119	-1.55437	1.27682
μ [Debye]			5.18904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17283284	Eh
Final Single Point Energy	-1282.19493939
CPCM Dielectric	-0.02999275	Eh
Nuclear Repulsion	1743.88280616	Eh
Dispersion correction	-0.022106555	Eh

Report data

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