cyproconazole_RR_CONF8_water

Title:	cyproconazole_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210284
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_CONF8_water
Cl	4.060956	-3.578429	-0.149427
O	-0.077750	1.363055	-1.559665
N	-0.994943	2.720833	0.671580
N	-2.273325	2.814164	1.052522
N	-1.612392	4.718573	0.070045
C	-1.997449	-1.054715	0.641354
C	-2.590127	-0.584817	1.935105
C	-3.423402	-1.371877	0.971482
C	-1.700088	-0.118655	-0.508867
C	-0.313910	0.579379	-0.409347
C	-1.865859	-0.884571	-1.820353
C	-0.213211	1.516578	0.820741
C	0.803998	-0.446586	-0.334933
C	1.183382	-1.019079	0.878311
C	1.462350	-0.865761	-1.488727
C	2.180998	-1.979450	0.945099
C	2.460673	-1.827373	-1.440033
C	-0.622650	3.858231	0.082878
C	2.813539	-2.378123	-0.220080
C	-2.594336	4.024307	0.673797
H	-1.318784	-1.898471	0.717164
H	-2.810160	0.469782	2.039239
H	-2.263568	-1.066820	2.848103
H	-3.676318	-2.394617	1.219897
H	-4.197862	-0.843801	0.427341
H	-2.454060	0.679550	-0.493585
H	-1.188081	-1.738051	-1.879622
H	-1.702679	-0.265707	-2.702326
H	-2.882244	-1.273597	-1.886027
H	0.823999	1.826399	0.947937
H	-0.525467	1.030072	1.740216
H	-0.910392	1.736891	-1.867689
H	0.704546	-0.731617	1.804705
H	1.202130	-0.449092	-2.450730
H	2.456345	-2.406511	1.899480
H	2.955580	-2.137873	-2.350039
H	0.372998	4.024584	-0.295637
H	-3.580632	4.425524	0.846726

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	1.732563
O2	C10	1.411790
O2	H32	0.963289
N3	C12	1.443463
N3	N4	1.337194
N3	C18	1.333734
N4	C20	1.308024
N5	C20	1.345636
N5	C18	1.311466
C6	C9	1.512495
C6	C7	1.498620
C6	C8	1.497638
C6	H21	1.085476
C7	C8	1.497458
C7	H23	1.082836
C7	H22	1.082330
C8	H25	1.083855
C8	H24	1.082439
C9	C10	1.555199
C9	C11	1.527777
C9	H26	1.098107
C10	C12	1.549709
C10	C13	1.519164
C11	H27	1.091478
C11	H29	1.090272
C11	H28	1.089723
C12	H30	1.089941
C12	H31	1.086106
C13	C14	1.394145
C13	C15	1.392974
C14	C16	1.386366
C14	H33	1.081723
C15	C17	1.386981
C15	H34	1.080175
C16	C19	1.384446
C16	H35	1.081222
C17	C19	1.384242
C17	H36	1.081413
C18	H37	1.078082
C20	H38	1.078730

Solvation input


CPCM Dielectric	-0.02755403Eh
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	-1282.17223073	Eh
Nuclear Repulsion	1701.46284192	Eh
Electronic Energy	-2983.63507266	Eh
One Electron Energy	-5130.88804149	Eh
Two Electron Energy	2147.25296883	Eh
Potential Energy	-2560.07804670	Eh
Kinetic Energy	1277.90581597	Eh
Virial Ratio	2.00333860
Dispersion correction	-0.021224019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.41524	23.14426	-0.27099
y	3.56144	-4.18190	-0.62046
z	0.49473	-0.34060	0.15413
μ [Debye]			1.76496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17223073	Eh
Final Single Point Energy	-1282.19345475
CPCM Dielectric	-0.02755403	Eh
Nuclear Repulsion	1701.46284192	Eh
Dispersion correction	-0.021224019	Eh

Report data

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