cyproconazole_RS_CONF2_water

Title:	cyproconazole_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210270
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_CONF2_water
Cl	-3.950983	-2.152067	0.846068
O	1.319011	0.599225	-2.156856
N	0.587051	2.488639	0.027041
N	0.007492	2.879983	-1.112314
N	-1.075385	3.745370	0.645037
C	2.513474	-1.415784	0.751765
C	1.698626	-2.624878	1.081630
C	3.179682	-2.750997	0.901228
C	2.460411	-0.786117	-0.621590
C	1.340766	0.275050	-0.782158
C	3.841044	-0.247209	-0.993925
C	1.681332	1.542568	0.024588
C	-0.002325	-0.306224	-0.356773
C	-0.425472	-0.297512	0.970380
C	-0.827722	-0.908740	-1.300361
C	-1.633250	-0.860007	1.348419
C	-2.039340	-1.482006	-0.940923
C	-0.075319	3.001751	1.059836
C	-2.434927	-1.448954	0.384549
C	-0.977619	3.632514	-0.689670
H	2.685553	-0.723735	1.572219
H	1.055377	-3.025146	0.307452
H	1.290273	-2.708808	2.080426
H	3.794521	-2.923846	1.775106
H	3.542890	-3.235446	0.002194
H	2.203983	-1.578831	-1.335661
H	4.221255	0.456437	-0.250854
H	3.851027	0.247577	-1.964113
H	4.552372	-1.072338	-1.040560
H	2.557831	2.022728	-0.409260
H	1.918197	1.323667	1.063833
H	0.723564	1.355815	-2.274321
H	0.189793	0.132285	1.749464
H	-0.534888	-0.940456	-2.340455
H	-1.939470	-0.837760	2.385227
H	-2.664287	-1.943641	-1.693235
H	0.207740	2.823570	2.085002
H	-1.653939	4.115525	-1.376878

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	1.733722
O2	C10	1.412571
O2	H32	0.969940
N3	C12	1.446550
N3	N4	1.336850
N3	C18	1.329919
N4	C20	1.309723
N5	C20	1.343033
N5	C18	1.313453
C6	C9	1.511754
C6	C8	1.499655
C6	C7	1.494890
C6	H21	1.087055
C7	C8	1.497324
C7	H22	1.083206
C7	H23	1.082308
C8	H25	1.083916
C8	H24	1.082389
C9	C10	1.550955
C9	C11	1.528137
C9	H26	1.097291
C10	C12	1.540593
C10	C13	1.524049
C11	H27	1.091711
C11	H29	1.090413
C11	H28	1.089118
C12	H30	1.089508
C12	H31	1.088142
C13	C14	1.393006
C13	C15	1.390922
C14	C16	1.384934
C14	H33	1.081780
C15	C17	1.387749
C15	H34	1.080996
C16	C19	1.385132
C16	H35	1.081312
C17	C19	1.383639
C17	H36	1.081498
C18	H37	1.078349
C20	H38	1.078408

Solvation input


CPCM Dielectric	-0.03000990Eh
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	-1282.17498483	Eh
Nuclear Repulsion	1739.56360462	Eh
Electronic Energy	-3021.73858945	Eh
One Electron Energy	-5207.39628541	Eh
Two Electron Energy	2185.65769595	Eh
Potential Energy	-2560.09611214	Eh
Kinetic Energy	1277.92112731	Eh
Virial Ratio	2.00332873
Dispersion correction	-0.021933741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.70419	-27.91739	1.78680
y	-3.06692	2.86518	-0.20174
z	-0.83977	1.85325	1.01348
μ [Debye]			5.24651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17498483	Eh
Final Single Point Energy	-1282.19691857
CPCM Dielectric	-0.0300099	Eh
Nuclear Repulsion	1739.56360462	Eh
Dispersion correction	-0.021933741	Eh

Report data

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