cyproconazole_RS_CONF4_gas

Title:	cyproconazole_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210279
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_RS_CONF4_gas
Cl	-4.052114	-2.288453	-0.158936
O	1.840370	0.639410	-1.226708
N	0.376433	2.582972	0.421021
N	0.313751	2.933676	-0.867195
N	-1.323937	3.931167	0.280291
C	2.508755	-1.924095	-0.125008
C	3.284433	-2.036912	-1.395641
C	3.797634	-2.691850	-0.151553
C	2.437562	-0.632970	0.659447
C	1.385274	0.343770	0.065611
C	2.246161	-0.965947	2.136845
C	1.370847	1.647395	0.893109
C	-0.001418	-0.288227	0.027169
C	-0.458233	-0.877930	-1.147963
C	-0.834543	-0.334689	1.142036
C	-1.697057	-1.494619	-1.211898
C	-2.077913	-0.945027	1.094946
C	-0.613431	3.185227	1.088704
C	-2.504220	-1.524646	-0.087372
C	-0.720154	3.741287	-0.905749
H	1.610534	-2.530962	-0.059152
H	3.794783	-1.155358	-1.757662
H	2.886274	-2.666022	-2.181247
H	3.757630	-3.770589	-0.075100
H	4.662573	-2.252317	0.332026
H	3.402293	-0.120529	0.549732
H	3.041582	-1.638540	2.457158
H	1.301898	-1.480060	2.319030
H	2.292025	-0.093594	2.790687
H	2.359061	2.109491	0.833440
H	1.157046	1.469572	1.944953
H	1.343182	1.405273	-1.556461
H	0.167567	-0.863755	-2.028923
H	-0.526363	0.102672	2.083055
H	-2.032677	-1.948148	-2.134378
H	-2.709927	-0.965879	1.971837
H	-0.774822	3.055949	2.147871
H	-1.046406	4.205483	-1.822856

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	1.727570
O2	C10	1.401643
O2	H32	0.970814
N3	C12	1.444656
N3	C18	1.337289
N3	N4	1.336571
N4	C20	1.312510
N5	C20	1.344358
N5	C18	1.309495
C6	C9	1.512429
C6	C8	1.500454
C6	C7	1.492954
C6	H21	1.086014
C7	C8	1.496688
C7	H23	1.082352
C7	H22	1.081043
C8	H25	1.084047
C8	H24	1.082184
C9	C10	1.553696
C9	C11	1.526503
C9	H26	1.097879
C10	C12	1.544150
C10	C13	1.524406
C11	H29	1.091152
C11	H28	1.090475
C11	H27	1.089806
C12	H30	1.092547
C12	H31	1.087983
C13	C15	1.392546
C13	C14	1.391893
C14	C16	1.385308
C14	H33	1.080702
C15	C17	1.385893
C15	H34	1.082486
C16	C19	1.384548
C16	H35	1.081341
C17	C19	1.384042
C17	H36	1.081117
C18	H37	1.079164
C20	H38	1.078426

Total SCF energy

	Value	Units
Total Energy	-1282.15741469	Eh
Nuclear Repulsion	1724.45296002	Eh
Electronic Energy	-3006.61037471	Eh
One Electron Energy	-5177.17147450	Eh
Two Electron Energy	2170.56109979	Eh
Potential Energy	-2560.06534004	Eh
Kinetic Energy	1277.90792535	Eh
Virial Ratio	2.00332535
Dispersion correction	-0.021180548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.65646	-27.81490	0.84156
y	-3.38123	3.28296	-0.09827
z	5.47314	-4.61375	0.85939
μ [Debye]			3.06752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15741469	Eh
Final Single Point Energy	-1282.17859523
Nuclear Repulsion	1724.45296002	Eh
Dispersion correction	-0.021180548	Eh

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