propiconazole_RS_CONF84_water

Title:	propiconazole_RS_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206867
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_CONF84_water
Cl	0.588048	1.989040	1.197263
Cl	5.005026	-0.248926	-0.728133
O	-1.438774	-1.725723	-0.349545
O	-1.553479	0.062978	0.952595
N	-1.370678	1.754710	-1.447513
N	-0.286362	2.229530	-2.066890
N	-1.393919	3.887793	-1.037237
C	-1.026518	-0.391266	-0.251781
C	-1.509109	-2.264783	0.973347
C	-1.408928	-1.013186	1.863634
C	-2.796991	-3.050207	1.126121
C	-1.684941	0.352078	-1.416612
C	0.501704	-0.309583	-0.303330
C	-2.855429	-3.820371	2.439481
C	1.273801	0.690326	0.284869
C	1.178608	-1.281664	-1.037690
C	-4.140587	-4.621405	2.579202
C	2.656870	0.710291	0.162232
C	2.554068	-1.281724	-1.182836
C	-2.009382	2.750695	-0.831491
C	3.284510	-0.277902	-0.572333
C	-0.344210	3.505067	-1.788198
H	-0.650831	-2.923768	1.143624
H	-2.206160	-0.943422	2.604009
H	-0.449141	-0.963344	2.386566
H	-2.881607	-3.755937	0.294625
H	-3.650096	-2.367497	1.053592
H	-2.766515	0.244528	-1.333654
H	-1.374842	-0.091741	-2.360990
H	-2.766327	-3.131293	3.284665
H	-1.995740	-4.493456	2.503580
H	0.616841	-2.071010	-1.516745
H	-4.237406	-5.356902	1.778691
H	-4.172481	-5.160116	3.526594
H	-5.018234	-3.973913	2.539063
H	3.231570	1.495148	0.633704
H	3.040521	-2.054262	-1.761146
H	-2.918596	2.606067	-0.270358
H	0.400119	4.194122	-2.155014

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	1.728982
Cl2	C21	1.727799
O3	C9	1.430236
O3	C8	1.400103
O4	C10	1.417398
O4	C8	1.390880
N5	C12	1.437739
N5	N6	1.335973
N5	C20	1.333946
N6	C22	1.306909
N7	C22	1.346221
N7	C20	1.309243
C8	C13	1.531271
C8	C12	1.530658
C9	C10	1.539202
C9	C11	1.516203
C9	H23	1.095398
C10	H25	1.094136
C10	H24	1.090230
C11	C14	1.523641
C11	H27	1.095053
C11	H26	1.093892
C12	H28	1.090069
C12	H29	1.088571
C13	C16	1.393709
C13	C15	1.393531
C14	C17	1.520792
C14	H30	1.094122
C14	H31	1.093717
C15	C18	1.388639
C16	C19	1.383097
C16	H32	1.080807
C17	H33	1.091397
C17	H35	1.091385
C17	H34	1.090311
C18	C21	1.382043
C18	H36	1.081003
C19	C21	1.383444
C19	H37	1.080691
C20	H38	1.078173
C22	H39	1.078599

Solvation input


CPCM Dielectric	-0.02873886Eh
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	-1817.03353057	Eh
Nuclear Repulsion	2186.53790447	Eh
Electronic Energy	-4003.57143504	Eh
One Electron Energy	-6838.99692561	Eh
Two Electron Energy	2835.42549056	Eh
Potential Energy	-3628.96765393	Eh
Kinetic Energy	1811.93412336	Eh
Virial Ratio	2.00281434
Dispersion correction	-0.022075813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.79132	32.71825	-1.07307
y	-28.99935	26.42622	-2.57314
z	10.95959	-10.24862	0.71096
μ [Debye]			7.31313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03353057	Eh
Final Single Point Energy	-1817.05560639
CPCM Dielectric	-0.02873886	Eh
Nuclear Repulsion	2186.53790447	Eh
Dispersion correction	-0.022075813	Eh

Report data

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