propiconazole_RR_CONF45_water

Title:	propiconazole_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207123
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_CONF45_water
Cl	0.397125	-0.987327	2.479128
Cl	0.600939	-5.320911	-0.605398
O	-0.573445	1.161563	0.704798
O	0.101067	1.238650	-1.435596
N	1.782918	2.674170	0.332995
N	2.156530	3.420024	-0.710835
N	1.333621	4.716530	0.925977
C	0.409595	0.707021	-0.175406
C	-1.705616	1.587530	-0.046140
C	-1.048335	2.066057	-1.330890
C	-2.727193	0.475761	-0.236159
C	1.777145	1.236879	0.281744
C	0.450802	-0.816410	-0.254910
C	-4.055442	1.001824	-0.766743
C	0.446596	-1.634679	0.873672
C	0.522057	-1.444633	-1.495011
C	-5.081727	-0.104108	-0.955377
C	0.490493	-3.017554	0.775302
C	0.569528	-2.822241	-1.622404
C	1.283559	3.459032	1.289314
C	0.548552	-3.599179	-0.478176
C	1.872735	4.629368	-0.304934
H	-2.159753	2.414839	0.503956
H	-1.667498	1.923624	-2.217324
H	-0.762311	3.121163	-1.277489
H	-2.891871	-0.013828	0.727669
H	-2.336661	-0.290042	-0.914721
H	2.551091	0.913002	-0.411287
H	2.034396	0.849791	1.266054
H	-3.902803	1.517667	-1.719244
H	-4.448407	1.752345	-0.074732
H	0.537071	-0.847921	-2.395109
H	-5.278017	-0.627465	-0.017871
H	-6.031338	0.293028	-1.315325
H	-4.738690	-0.844539	-1.680036
H	0.478572	-3.627481	1.667639
H	0.620020	-3.275572	-2.602213
H	0.921086	3.081297	2.231318
H	2.073084	5.491573	-0.921107

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	1.731762
Cl2	C21	1.727221
O3	C9	1.423786
O3	C8	1.395613
O4	C10	1.420102
O4	C8	1.402105
N5	C12	1.438216
N5	N6	1.336213
N5	C20	1.334134
N6	C22	1.306831
N7	C22	1.346619
N7	C20	1.309894
C8	C12	1.536206
C8	C13	1.526061
C9	C11	1.521761
C9	C10	1.520391
C9	H23	1.092376
C10	H25	1.094491
C10	H24	1.090603
C11	C14	1.523977
C11	H27	1.095178
C11	H26	1.093518
C12	H29	1.088523
C12	H28	1.088201
C13	C15	1.394015
C13	C16	1.391974
C14	C17	1.520503
C14	H30	1.093915
C14	H31	1.093884
C15	C18	1.387064
C16	C19	1.384300
C16	H32	1.080031
C17	H33	1.091490
C17	H35	1.091349
C17	H34	1.090431
C18	C21	1.383064
C18	H36	1.080934
C19	C21	1.383232
C19	H37	1.080779
C20	H38	1.077702
C22	H39	1.078520

Solvation input


CPCM Dielectric	-0.02638855Eh
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	-1817.03479545	Eh
Nuclear Repulsion	2173.39326344	Eh
Electronic Energy	-3990.42805889	Eh
One Electron Energy	-6812.01182401	Eh
Two Electron Energy	2821.58376512	Eh
Potential Energy	-3628.97310216	Eh
Kinetic Energy	1811.93830671	Eh
Virial Ratio	2.00281273
Dispersion correction	-0.022240635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83022	23.77315	-1.05707
y	19.70783	-20.56776	-0.85993
z	-11.09869	10.71733	-0.38136
μ [Debye]			3.59673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03479545	Eh
Final Single Point Energy	-1817.05703608
CPCM Dielectric	-0.02638855	Eh
Nuclear Repulsion	2173.39326344	Eh
Dispersion correction	-0.022240635	Eh

Report data

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