propiconazole_RR_CONF159_water

Title:	propiconazole_RR_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207174
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_CONF159_water
Cl	2.165393	-0.674077	-1.962443
Cl	0.760466	-5.419238	0.003439
O	-0.848840	0.953435	0.979641
O	0.020113	1.172772	-1.070801
N	1.421795	2.641714	0.891162
N	1.919364	3.434590	-0.061133
N	0.814236	4.645982	1.470805
C	0.250139	0.605161	0.181165
C	-1.895349	1.481952	0.161876
C	-1.384360	1.199336	-1.244137
C	-3.225847	0.840314	0.492553
C	1.508858	1.208428	0.812258
C	0.384984	-0.915123	0.104015
C	-4.368989	1.461522	-0.302536
C	1.214144	-1.556511	-0.815844
C	-0.311419	-1.720730	1.000010
C	-5.716600	0.854784	0.055010
C	1.333338	-2.937632	-0.855999
C	-0.209291	-3.101504	0.984976
C	0.758083	3.375471	1.785795
C	0.614617	-3.698853	0.048494
C	1.535352	4.618957	0.334213
H	-1.952417	2.563179	0.337477
H	-1.756569	0.238928	-1.623981
H	-1.631407	1.977437	-1.963870
H	-3.425838	0.957639	1.561181
H	-3.172466	-0.235068	0.293798
H	2.401581	0.953090	0.247220
H	1.629797	0.803418	1.816366
H	-4.191327	1.338344	-1.375089
H	-4.393351	2.539598	-0.119482
H	-0.956076	-1.263450	1.736130
H	-6.523941	1.319762	-0.511427
H	-5.739216	-0.215443	-0.157204
H	-5.940667	0.985077	1.115250
H	1.980078	-3.407742	-1.583507
H	-0.767088	-3.694994	1.695329
H	0.275214	2.954022	2.652161
H	1.792033	5.508032	-0.219773

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	1.731547
Cl2	C21	1.727144
O3	C9	1.429423
O3	C8	1.402360
O4	C10	1.415378
O4	C8	1.393741
N5	C12	1.438094
N5	N6	1.335325
N5	C20	1.333897
N6	C22	1.306326
N7	C22	1.346321
N7	C20	1.310179
C8	C12	1.531856
C8	C13	1.528201
C9	C10	1.522450
C9	C11	1.513695
C9	H23	1.096879
C10	H24	1.097818
C10	H25	1.088342
C11	C14	1.524742
C11	H27	1.094897
C11	H26	1.093493
C12	H29	1.089446
C12	H28	1.086931
C13	C15	1.394642
C13	C16	1.391685
C14	C17	1.520535
C14	H30	1.094124
C14	H31	1.093778
C15	C18	1.386836
C16	C19	1.384627
C16	H32	1.080074
C17	H35	1.091463
C17	H34	1.091298
C17	H33	1.090346
C18	C21	1.383519
C18	H36	1.080992
C19	C21	1.382985
C19	H37	1.080726
C20	H38	1.077670
C22	H39	1.078536

Solvation input


CPCM Dielectric	-0.02892715Eh
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	-1817.03660946	Eh
Nuclear Repulsion	2149.21224712	Eh
Electronic Energy	-3966.24885658	Eh
One Electron Energy	-6763.68689244	Eh
Two Electron Energy	2797.43803586	Eh
Potential Energy	-3628.97521473	Eh
Kinetic Energy	1811.93860527	Eh
Virial Ratio	2.00281356
Dispersion correction	-0.021310375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.35655	32.75536	-1.60119
y	20.68117	-21.97312	-1.29195
z	6.37090	-5.71524	0.65565
μ [Debye]			5.48865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03660946	Eh
Final Single Point Energy	-1817.05791983
CPCM Dielectric	-0.02892715	Eh
Nuclear Repulsion	2149.21224712	Eh
Dispersion correction	-0.021310375	Eh

Report data

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