propiconazole_RR_CONF44_water

Title:	propiconazole_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434733
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF44_water
Cl	-0.705603	-0.577313	2.318859
Cl	2.179806	-4.006321	-0.556807
O	-1.918047	1.262484	0.301460
O	-0.713474	1.915513	-1.447239
N	1.588773	2.196503	0.556251
N	2.207058	2.649541	-0.536826
N	3.624006	1.453289	0.728992
C	-0.607878	1.349546	-0.173491
C	-2.783712	1.040678	-0.813010
C	-1.909057	1.411090	-2.021512
C	-3.300227	-0.385723	-0.875339
C	0.166954	2.311330	0.738277
C	0.074160	-0.018682	-0.243977
C	-4.116652	-0.831148	0.332912
C	0.065053	-0.932017	0.808450
C	0.792833	-0.371588	-1.382220
C	-5.401587	-0.042179	0.542298
C	0.704492	-2.158979	0.722044
C	1.443779	-1.587877	-1.496685
C	2.440099	1.473583	1.286941
C	1.385016	-2.477574	-0.439674
C	3.419385	2.184274	-0.383146
H	-3.616769	1.739808	-0.709861
H	-1.707236	0.540392	-2.654990
H	-2.349720	2.190844	-2.641090
H	-2.457524	-1.068544	-1.020218
H	-3.913886	-0.465320	-1.779167
H	-0.050146	2.091265	1.781190
H	-0.148380	3.335780	0.543596
H	-3.499177	-0.778203	1.232375
H	-4.364459	-1.887206	0.201809
H	0.849379	0.318671	-2.211338
H	-5.210389	1.002491	0.792050
H	-6.027296	-0.057530	-0.352424
H	-5.988288	-0.463577	1.359326
H	0.675147	-2.849679	1.553198
H	1.988184	-1.829788	-2.398434
H	2.163899	1.004605	2.218530
H	4.196267	2.387499	-1.103142

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	1.732357
Cl2	C21	1.726985
O3	C9	1.428502
O3	C8	1.396317
O4	C10	1.419032
O4	C8	1.397821
N5	N6	1.335042
N5	C12	1.438015
N5	C20	1.334645
N6	C22	1.307604
N7	C20	1.308952
N7	C22	1.346499
C8	C12	1.535159
C8	C13	1.530422
C9	H23	1.092431
C9	C10	1.537109
C9	C11	1.518319
C10	H24	1.095510
C10	H25	1.089072
C11	H26	1.094250
C11	H27	1.095362
C11	C14	1.524737
C12	H29	1.089419
C12	H28	1.087763
C13	C15	1.393509
C13	C16	1.391629
C14	C17	1.522292
C14	H31	1.092637
C14	H30	1.092297
C15	C18	1.386284
C16	H32	1.080320
C16	C19	1.384266
C17	H33	1.090994
C17	H35	1.090564
C17	H34	1.091913
C18	C21	1.383548
C18	H36	1.081085
C19	C21	1.382854
C19	H37	1.080763
C20	H38	1.078928
C22	H39	1.078536

Solvation input


CPCM Dielectric	-0.02878478Eh
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	-1817.03311119	Eh
Nuclear Repulsion	2239.50927460	Eh
Electronic Energy	-4056.54238579	Eh
One Electron Energy	-6944.64507390	Eh
Two Electron Energy	2888.10268811	Eh
Potential Energy	-3628.96703323	Eh
Kinetic Energy	1811.93392204	Eh
Virial Ratio	2.00281422
Dispersion correction	-0.024427768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.33516	27.29480	-2.04036
y	11.37925	-11.55225	-0.17300
z	-7.57926	7.08910	-0.49017
μ [Debye]			5.35183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03311119	Eh
Final Single Point Energy	-1817.05753896
CPCM Dielectric	-0.02878478	Eh
Nuclear Repulsion	2239.5092746	Eh
Dispersion correction	-0.024427768	Eh

Report data

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