propiconazole_RS_CONF317_water

Title:	propiconazole_RS_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206908
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF317_water
Cl	1.197498	-0.182704	-2.467203
Cl	5.664950	-0.510097	0.412754
O	-1.003587	-0.490315	-0.531488
O	-0.815905	0.362734	1.533431
N	-1.980928	2.124540	-0.346637
N	-2.731693	1.840513	-1.414038
N	-4.023096	2.489781	0.302815
C	-0.304550	0.436714	0.228082
C	-1.552628	-1.481670	0.328411
C	-1.749544	-0.701537	1.623421
C	-2.811907	-2.029895	-0.317027
C	-0.569752	1.849175	-0.312539
C	1.197960	0.166854	0.247824
C	-3.391519	-3.264801	0.365888
C	1.935009	-0.109165	-0.903087
C	1.898974	0.241779	1.448150
C	-3.938601	-3.039908	1.768629
C	3.304828	-0.324443	-0.860862
C	3.266489	0.038398	1.518547
C	-2.765020	2.495475	0.668064
C	3.958464	-0.248956	0.355920
C	-3.939608	2.078008	-0.977348
H	-0.825635	-2.291579	0.476301
H	-2.763970	-0.297454	1.707778
H	-1.534730	-1.292655	2.513545
H	-2.569378	-2.293531	-1.349338
H	-3.565684	-1.236343	-0.365210
H	-0.168863	1.977469	-1.315181
H	-0.081655	2.578143	0.333470
H	-2.635184	-4.054471	0.389195
H	-4.197857	-3.642337	-0.266649
H	1.368339	0.465094	2.361943
H	-4.440173	-3.936857	2.133693
H	-3.156206	-2.802677	2.490230
H	-4.667759	-2.227783	1.787721
H	3.849933	-0.544173	-1.768083
H	3.777412	0.105590	2.468545
H	-2.381686	2.782155	1.633884
H	-4.802650	1.957425	-1.613015

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	C15	1.730835
Cl2	C21	1.727287
O3	C9	1.422553
O3	C8	1.387437
O4	C10	1.418609
O4	C8	1.403885
N5	C12	1.438195
N5	N6	1.335539
N5	C20	1.334920
N6	C22	1.306201
N7	C22	1.347347
N7	C20	1.310036
C8	C12	1.535464
C8	C13	1.526680
C9	C10	1.524610
C9	C11	1.517539
C9	H23	1.098336
C10	H24	1.095198
C10	H25	1.089902
C11	C14	1.525554
C11	H27	1.095548
C11	H26	1.092699
C12	H29	1.089477
C12	H28	1.087411
C13	C15	1.394283
C13	C16	1.392055
C14	C17	1.522353
C14	H30	1.093693
C14	H31	1.092162
C15	C18	1.387275
C16	C19	1.384347
C16	H32	1.080028
C17	H35	1.091596
C17	H33	1.090580
C17	H34	1.090472
C18	C21	1.383292
C18	H36	1.080958
C19	C21	1.383150
C19	H37	1.080765
C20	H38	1.077933
C22	H39	1.078635

Solvation input


CPCM Dielectric	-0.02693462Eh
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	-1817.03288446	Eh
Nuclear Repulsion	2167.45717115	Eh
Electronic Energy	-3984.49005562	Eh
One Electron Energy	-6800.37078831	Eh
Two Electron Energy	2815.88073269	Eh
Potential Energy	-3628.97018366	Eh
Kinetic Energy	1811.93729920	Eh
Virial Ratio	2.00281223
Dispersion correction	-0.022197551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.19243	36.93086	0.73843
y	-12.96259	12.21018	-0.75241
z	13.79210	-12.33089	1.46121
μ [Debye]			4.57986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03288446	Eh
CPCM Dielectric	-0.02693462	Eh
Nuclear Repulsion	2167.45717115	Eh
Dispersion correction	-0.022197551	Eh

Report data

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