propiconazole_RR_CONF144_water

Title:	propiconazole_RR_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207184
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_CONF144_water
Cl	0.221669	-1.169334	2.376294
Cl	1.054769	-5.344816	-0.822355
O	-0.684195	0.980749	0.610400
O	0.126917	1.209551	-1.455612
N	1.571987	2.666793	0.492802
N	1.911778	3.518255	-0.476877
N	0.966730	4.616072	1.238625
C	0.390824	0.635525	-0.212088
C	-1.801606	1.360916	-0.193298
C	-1.280328	1.182189	-1.618033
C	-3.014403	0.510547	0.130889
C	1.682892	1.241218	0.339762
C	0.543119	-0.881252	-0.327003
C	-4.237263	0.859812	-0.714095
C	0.472747	-1.746356	0.763498
C	0.806148	-1.446860	-1.571177
C	-4.762872	2.271355	-0.494454
C	0.626437	-3.117578	0.620254
C	0.965320	-2.810972	-1.743883
C	1.001777	3.332740	1.497117
C	0.866627	-3.637560	-0.638991
C	1.536625	4.666150	0.020747
H	-2.006264	2.416676	0.011198
H	-1.608113	0.230584	-2.054410
H	-1.568074	1.988160	-2.290982
H	-3.261408	0.627099	1.189584
H	-2.754863	-0.541548	-0.019224
H	2.514042	1.024494	-0.328760
H	1.919608	0.803550	1.308324
H	-5.027091	0.144148	-0.476670
H	-4.014755	0.711412	-1.775073
H	0.891253	-0.808458	-2.439177
H	-4.981025	2.451792	0.559614
H	-4.054416	3.035043	-0.818668
H	-5.685202	2.433059	-1.052898
H	0.561533	-3.765917	1.482839
H	1.162766	-3.214912	-2.726623
H	0.650001	2.852164	2.395295
H	1.682075	5.587930	-0.519912

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	1.731215
Cl2	C21	1.727351
O3	C9	1.427958
O3	C8	1.396901
O4	C10	1.416851
O4	C8	1.394813
N5	C12	1.438049
N5	N6	1.334437
N5	C20	1.333144
N6	C22	1.306152
N7	C22	1.345554
N7	C20	1.309575
C8	C12	1.529981
C8	C13	1.528729
C9	C10	1.527594
C9	C11	1.516279
C9	H23	1.094684
C10	H24	1.097005
C10	H25	1.088691
C11	C14	1.526883
C11	H27	1.093983
C11	H26	1.093358
C12	H29	1.088899
C12	H28	1.088440
C13	C15	1.393754
C13	C16	1.391785
C14	C17	1.522157
C14	H31	1.094169
C14	H30	1.091959
C15	C18	1.387224
C16	C19	1.384184
C16	H32	1.080844
C17	H33	1.091425
C17	H34	1.090983
C17	H35	1.090275
C18	C21	1.383391
C18	H36	1.081022
C19	C21	1.383392
C19	H37	1.080708
C20	H38	1.077694
C22	H39	1.078493

Solvation input


CPCM Dielectric	-0.02742068Eh
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	-1817.03419980	Eh
Nuclear Repulsion	2168.08943586	Eh
Electronic Energy	-3985.12363566	Eh
One Electron Energy	-6801.36463722	Eh
Two Electron Energy	2816.24100156	Eh
Potential Energy	-3628.98751197	Eh
Kinetic Energy	1811.95331217	Eh
Virial Ratio	2.00280409
Dispersion correction	-0.021895949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63229	24.66482	-0.96746
y	23.80122	-25.11871	-1.31750
z	-9.24940	8.57018	-0.67921
μ [Debye]			4.49914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0341998	Eh
Final Single Point Energy	-1817.05609575
CPCM Dielectric	-0.02742068	Eh
Nuclear Repulsion	2168.08943586	Eh
Dispersion correction	-0.021895949	Eh

Report data

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