propiconazole_RR_CONF154_water

Title:	propiconazole_RR_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207177
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_CONF154_water
Cl	2.166563	-0.683725	-1.936907
Cl	0.697964	-5.411861	0.024991
O	-0.849076	0.979545	0.982921
O	0.036396	1.187085	-1.059937
N	1.447582	2.648471	0.888506
N	2.002289	3.416264	-0.053511
N	0.862265	4.674393	1.414624
C	0.252532	0.619196	0.194131
C	-1.898443	1.480158	0.151087
C	-1.366214	1.206461	-1.249949
C	-3.217603	0.807930	0.466661
C	1.510611	1.212025	0.834062
C	0.373642	-0.903070	0.120420
C	-4.366731	1.401101	-0.340825
C	1.198934	-1.555042	-0.795229
C	-0.333936	-1.700129	1.015312
C	-5.700218	0.750690	-0.008305
C	1.303436	-2.937404	-0.833601
C	-0.247261	-3.082022	1.002126
C	0.764501	3.409871	1.744426
C	0.572899	-3.689570	0.069012
C	1.628674	4.614145	0.309505
H	-1.982408	2.559734	0.324436
H	-1.727721	0.245800	-1.639310
H	-1.609361	1.986436	-1.969058
H	-3.432361	0.919511	1.533062
H	-3.136985	-0.265854	0.268302
H	2.406824	0.934836	0.284881
H	1.611662	0.820015	1.845682
H	-4.169284	1.291899	-1.411459
H	-4.426175	2.476440	-0.149968
H	-0.975871	-1.236176	1.749625
H	-5.686468	-0.317822	-0.229733
H	-5.943603	0.864505	1.049579
H	-6.513329	1.195436	-0.582648
H	1.947523	-3.415349	-1.558331
H	-0.814145	-3.667755	1.711663
H	0.236564	3.012097	2.595552
H	1.929949	5.488778	-0.245196

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	1.731741
Cl2	C21	1.727387
O3	C9	1.429592
O3	C8	1.401992
O4	C10	1.415555
O4	C8	1.393520
N5	C12	1.438859
N5	N6	1.335890
N5	C20	1.333765
N6	C22	1.306249
N7	C22	1.346217
N7	C20	1.310474
C8	C12	1.530922
C8	C13	1.528854
C9	C10	1.523509
C9	C11	1.513823
C9	H23	1.096624
C10	H24	1.097797
C10	H25	1.088393
C11	C14	1.524592
C11	H27	1.094924
C11	H26	1.093518
C12	H29	1.089614
C12	H28	1.087029
C13	C15	1.394485
C13	C16	1.391690
C14	C17	1.520458
C14	H30	1.094152
C14	H31	1.093761
C15	C18	1.386837
C16	C19	1.384671
C16	H32	1.080069
C17	H34	1.091471
C17	H33	1.091301
C17	H35	1.090329
C18	C21	1.383527
C18	H36	1.080978
C19	C21	1.382924
C19	H37	1.080687
C20	H38	1.077663
C22	H39	1.078630

Solvation input


CPCM Dielectric	-0.02903556Eh
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	-1817.03666922	Eh
Nuclear Repulsion	2149.84844200	Eh
Electronic Energy	-3966.88511122	Eh
One Electron Energy	-6764.92886393	Eh
Two Electron Energy	2798.04375271	Eh
Potential Energy	-3628.97219478	Eh
Kinetic Energy	1811.93552555	Eh
Virial Ratio	2.00281530
Dispersion correction	-0.021332317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.20020	32.54954	-1.65066
y	20.30573	-21.60793	-1.30220
z	6.00042	-5.34657	0.65385
μ [Debye]			5.59653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03666922	Eh
Final Single Point Energy	-1817.05800154
CPCM Dielectric	-0.02903556	Eh
Nuclear Repulsion	2149.848442	Eh
Dispersion correction	-0.021332317	Eh

Report data

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