propiconazole_RR_CONF130_water

Title:	propiconazole_RR_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207193
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF130_water
Cl	-0.079703	-0.898755	2.351781
Cl	0.241002	-5.241828	-0.715178
O	-0.621963	1.287324	0.438771
O	0.442362	1.355997	-1.528096
N	1.861419	2.663114	0.512492
N	2.529070	3.394958	-0.383933
N	1.458797	4.723739	1.073951
C	0.483117	0.783938	-0.255932
C	-1.543251	1.880765	-0.476913
C	-0.922449	1.580257	-1.836910
C	-2.953548	1.353191	-0.281144
C	1.782033	1.229108	0.421350
C	0.427843	-0.741297	-0.333039
C	-3.103847	-0.163394	-0.263510
C	0.177543	-1.555940	0.769704
C	0.644938	-1.374479	-1.552725
C	-4.561206	-0.584823	-0.149405
C	0.118443	-2.936979	0.663020
C	0.589885	-2.751069	-1.690663
C	1.222186	3.467533	1.362820
C	0.320757	-3.521930	-0.574451
C	2.265536	4.615064	0.001744
H	-1.542542	2.961904	-0.300528
H	-1.367666	0.703913	-2.320274
H	-0.991109	2.421688	-2.524313
H	-3.567416	1.779967	-1.081600
H	-3.355889	1.762339	0.649767
H	2.639482	0.874496	-0.147228
H	1.857037	0.806263	1.421352
H	-2.542949	-0.576025	0.576871
H	-2.673964	-0.607365	-1.165548
H	0.858511	-0.781627	-2.430641
H	-4.658305	-1.670637	-0.119459
H	-5.018851	-0.189416	0.759392
H	-5.148469	-0.224802	-0.996074
H	-0.082251	-3.543151	1.535234
H	0.754233	-3.207037	-2.656622
H	0.618908	3.104734	2.178769
H	2.674494	5.468970	-0.514992

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	1.732350
Cl2	C21	1.727488
O3	C9	1.428083
O3	C8	1.399004
O4	C10	1.417169
O4	C8	1.395462
N5	C12	1.439091
N5	N6	1.336013
N5	C20	1.333704
N6	C22	1.306467
N7	C22	1.346204
N7	C20	1.310528
C8	C12	1.531036
C8	C13	1.528183
C9	C10	1.524891
C9	C11	1.518419
C9	H23	1.095433
C10	H24	1.095371
C10	H25	1.088689
C11	C14	1.524116
C11	H26	1.095309
C11	H27	1.093561
C12	H29	1.088314
C12	H28	1.088232
C13	C15	1.393677
C13	C16	1.391288
C14	C17	1.521354
C14	H31	1.093427
C14	H30	1.091380
C15	C18	1.386414
C16	C19	1.384579
C16	H32	1.080659
C17	H34	1.091649
C17	H35	1.091486
C17	H33	1.090558
C18	C21	1.383630
C18	H36	1.080962
C19	C21	1.382963
C19	H37	1.080738
C20	H38	1.077655
C22	H39	1.078619

Solvation input


CPCM Dielectric	-0.02740588Eh
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	-1817.03485562	Eh
Nuclear Repulsion	2197.47425425	Eh
Electronic Energy	-4014.50910988	Eh
One Electron Energy	-6860.10656579	Eh
Two Electron Energy	2845.59745591	Eh
Potential Energy	-3628.97128511	Eh
Kinetic Energy	1811.93642949	Eh
Virial Ratio	2.00281380
Dispersion correction	-0.023265440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49405	19.38439	-1.10966
y	16.85757	-17.96837	-1.11080
z	-8.89489	8.16857	-0.72633
μ [Debye]			4.39721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03485562	Eh
Final Single Point Energy	-1817.05812106
CPCM Dielectric	-0.02740588	Eh
Nuclear Repulsion	2197.47425425	Eh
Dispersion correction	-0.023265440	Eh

Report data

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