propiconazole_RR_CONF128_water

Title:	propiconazole_RR_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207195
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_CONF128_water
Cl	0.142741	-0.170851	1.937467
Cl	1.677521	-4.410972	-0.868860
O	-1.296284	1.543998	0.095447
O	-0.933441	1.547807	-2.118368
N	1.640828	2.220538	0.370504
N	2.691400	1.398085	0.434765
N	2.422381	2.483865	2.380094
C	-0.323441	1.300335	-0.880893
C	-2.578141	1.682905	-0.527449
C	-2.306532	1.238421	-1.956051
C	-3.657564	0.913423	0.210675
C	0.818466	2.324383	-0.803257
C	0.176747	-0.143042	-0.809482
C	-3.441767	-0.586133	0.375949
C	0.396044	-0.854143	0.369457
C	0.468205	-0.796551	-2.004400
C	-4.607558	-1.239417	1.104472
C	0.851830	-2.164708	0.356607
C	0.929323	-2.100622	-2.046362
C	1.490017	2.849865	1.536519
C	1.112162	-2.777870	-0.854745
C	3.119146	1.588369	1.655014
H	-2.848835	2.744694	-0.522087
H	-2.487504	0.169576	-2.110631
H	-2.882292	1.796622	-2.692043
H	-4.592990	1.093042	-0.329585
H	-3.795857	1.367712	1.195870
H	0.387369	3.325259	-0.826618
H	1.459870	2.217737	-1.677104
H	-2.518955	-0.768568	0.929262
H	-3.318811	-1.068064	-0.596849
H	0.327181	-0.277466	-2.941643
H	-5.543295	-1.104702	0.558556
H	-4.449868	-2.311548	1.225641
H	-4.744555	-0.812698	2.099856
H	1.005798	-2.694136	1.286281
H	1.138532	-2.573335	-2.995376
H	0.709257	3.571364	1.716816
H	3.984371	1.067850	2.034668

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	1.729077
Cl2	C21	1.728251
O3	C9	1.431940
O3	C8	1.399655
O4	C10	1.416843
O4	C8	1.401673
N5	C12	1.436934
N5	N6	1.335762
N5	C20	1.333562
N6	C22	1.306974
N7	C22	1.346527
N7	C20	1.309533
C8	C12	1.535791
C8	C13	1.529256
C9	C10	1.520606
C9	C11	1.517262
C9	H23	1.095765
C10	H24	1.095023
C10	H25	1.088472
C11	C14	1.523992
C11	H26	1.095064
C11	H27	1.093669
C12	H28	1.090020
C12	H29	1.089211
C13	C15	1.394150
C13	C16	1.392785
C14	C17	1.522036
C14	H31	1.092571
C14	H30	1.091339
C15	C18	1.387619
C16	C19	1.383832
C16	H32	1.080630
C17	H33	1.091685
C17	H35	1.091626
C17	H34	1.090419
C18	C21	1.382430
C18	H36	1.080876
C19	C21	1.382768
C19	H37	1.080673
C20	H38	1.078264
C22	H39	1.078745

Solvation input


CPCM Dielectric	-0.02914928Eh
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	-1817.03194252	Eh
Nuclear Repulsion	2240.06556615	Eh
Electronic Energy	-4057.09750868	Eh
One Electron Energy	-6946.35635044	Eh
Two Electron Energy	2889.25884177	Eh
Potential Energy	-3628.95884655	Eh
Kinetic Energy	1811.92690403	Eh
Virial Ratio	2.00281746
Dispersion correction	-0.023707224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.03737	26.78963	-2.24773
y	11.88458	-11.11116	0.77342
z	-4.67688	2.79123	-1.88565
μ [Debye]			7.71223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03194252	Eh
Final Single Point Energy	-1817.05564975
CPCM Dielectric	-0.02914928	Eh
Nuclear Repulsion	2240.06556615	Eh
Dispersion correction	-0.023707224	Eh

Report data

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