propiconazole_RS_CONF94_water

Title:	propiconazole_RS_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206858
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_RS_CONF94_water
Cl	1.714288	2.261122	1.190011
Cl	5.658404	-0.934065	-0.422382
O	-1.002139	-0.943040	-0.474137
O	-0.673767	0.539824	1.185411
N	-2.002703	1.583128	-1.168364
N	-2.569653	2.449391	-0.323991
N	-4.134529	1.413626	-1.555824
C	-0.271088	0.189962	-0.110660
C	-1.614779	-1.505651	0.684665
C	-1.756419	-0.285741	1.577143
C	-2.921202	-2.166728	0.303913
C	-0.596365	1.288854	-1.136203
C	1.228878	-0.082962	-0.136480
C	-3.656357	-2.739430	1.510523
C	2.173363	0.788677	0.404081
C	1.706623	-1.223264	-0.774732
C	-4.995231	-3.347713	1.122578
C	3.534031	0.532885	0.325279
C	3.059483	-1.503399	-0.868299
C	-2.946711	0.966332	-1.881534
C	3.964185	-0.616600	-0.313273
C	-3.841086	2.311814	-0.595933
H	-0.936820	-2.238012	1.141164
H	-2.715827	0.223159	1.420860
H	-1.657409	-0.516884	2.637342
H	-2.726865	-2.967135	-0.415206
H	-3.558217	-1.433246	-0.200648
H	-0.291741	0.953532	-2.127060
H	-0.054241	2.205700	-0.918805
H	-3.823329	-1.956288	2.256104
H	-3.033436	-3.495983	1.995465
H	1.007007	-1.917912	-1.216576
H	-5.507955	-3.766846	1.988648
H	-5.654615	-2.598579	0.680658
H	-4.871715	-4.149262	0.392284
H	4.244070	1.225887	0.754386
H	3.395436	-2.399089	-1.371249
H	-2.724914	0.228221	-2.635344
H	-4.592953	2.892586	-0.085340

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	1.731049
Cl2	C21	1.727156
O3	C9	1.426422
O3	C8	1.396512
O4	C10	1.416738
O4	C8	1.401554
N5	C12	1.437156
N5	N6	1.335968
N5	C20	1.334241
N6	C22	1.307449
N7	C22	1.346938
N7	C20	1.310370
C8	C12	1.537891
C8	C13	1.524812
C9	C10	1.518143
C9	C11	1.512857
C9	H23	1.097439
C10	H24	1.097209
C10	H25	1.089611
C11	C14	1.524581
C11	H27	1.094699
C11	H26	1.093412
C12	H28	1.089511
C12	H29	1.087091
C13	C15	1.394279
C13	C16	1.391364
C14	C17	1.520886
C14	H30	1.094112
C14	H31	1.093422
C15	C18	1.386743
C16	C19	1.384724
C16	H32	1.080382
C17	H34	1.091459
C17	H35	1.091360
C17	H33	1.090246
C18	C21	1.383509
C18	H36	1.080990
C19	C21	1.383095
C19	H37	1.080779
C20	H38	1.078068
C22	H39	1.078566

Solvation input


CPCM Dielectric	-0.02795273Eh
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	-1817.03626677	Eh
Nuclear Repulsion	2151.12297821	Eh
Electronic Energy	-3968.15924497	Eh
One Electron Energy	-6767.71628035	Eh
Two Electron Energy	2799.55703537	Eh
Potential Energy	-3628.96381412	Eh
Kinetic Energy	1811.92754735	Eh
Virial Ratio	2.00281949
Dispersion correction	-0.021727826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22848	41.59921	0.37072
y	-20.56834	18.76186	-1.80648
z	2.93365	-3.23550	-0.30185
μ [Debye]			4.74977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03626677	Eh
Final Single Point Energy	-1817.05799459
CPCM Dielectric	-0.02795273	Eh
Nuclear Repulsion	2151.12297821	Eh
Dispersion correction	-0.021727826	Eh

Report data

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