propiconazole_RS_CONF96_water

Title:	propiconazole_RS_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206856
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_CONF96_water
Cl	1.229748	0.189152	-2.401639
Cl	5.807752	-0.279789	0.283356
O	-0.845941	-0.649413	-0.483653
O	-0.705049	-0.047482	1.665401
N	-1.985167	1.882267	-0.154566
N	-2.837370	2.151677	0.837831
N	-3.940364	1.905870	-1.102709
C	-0.216645	0.243803	0.392401
C	-1.506185	-1.675726	0.263067
C	-0.983041	-1.438266	1.673894
C	-3.014849	-1.548332	0.135918
C	-0.576377	1.696133	0.053233
C	1.302737	0.085076	0.332107
C	-3.756720	-2.749470	0.709457
C	2.017972	0.058120	-0.864327
C	2.035501	0.005894	1.512117
C	-5.266050	-2.578383	0.630031
C	3.399792	-0.052333	-0.889468
C	3.415016	-0.113859	1.517650
C	-2.657612	1.723588	-1.295037
C	4.086223	-0.141681	0.308774
C	-3.989960	2.156368	0.219397
H	-1.178696	-2.645417	-0.122217
H	-1.710654	-1.641692	2.458478
H	-0.080286	-2.023854	1.877817
H	-3.273421	-1.437705	-0.920757
H	-3.349502	-0.636287	0.640703
H	-0.061485	2.014851	-0.850442
H	-0.244317	2.351063	0.857087
H	-3.468767	-2.908378	1.752880
H	-3.458663	-3.653702	0.171316
H	1.520368	0.038920	2.461749
H	-5.596312	-1.715526	1.211214
H	-5.594587	-2.425343	-0.399587
H	-5.788589	-3.454324	1.015731
H	3.928775	-0.066516	-1.832062
H	3.950556	-0.180478	2.453981
H	-2.175343	1.501347	-2.233703
H	-4.909684	2.360909	0.744507

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	1.732569
Cl2	C21	1.727247
O3	C9	1.430675
O3	C8	1.400471
O4	C10	1.418320
O4	C8	1.394243
N5	C12	1.436146
N5	N6	1.335546
N5	C20	1.333430
N6	C22	1.308031
N7	C22	1.346541
N7	C20	1.309836
C8	C12	1.534179
C8	C13	1.528840
C9	C10	1.523319
C9	C11	1.519363
C9	H23	1.093615
C10	H25	1.095201
C10	H24	1.089208
C11	C14	1.523828
C11	H27	1.094818
C11	H26	1.093462
C12	H29	1.088751
C12	H28	1.087807
C13	C15	1.394181
C13	C16	1.391272
C14	C17	1.521071
C14	H30	1.094029
C14	H31	1.093649
C15	C18	1.386455
C16	C19	1.384714
C16	H32	1.080858
C17	H34	1.091545
C17	H33	1.091498
C17	H35	1.090451
C18	C21	1.383819
C18	H36	1.080975
C19	C21	1.382995
C19	H37	1.080721
C20	H38	1.078456
C22	H39	1.078643

Solvation input


CPCM Dielectric	-0.02754677Eh
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	-1817.03580760	Eh
Nuclear Repulsion	2167.62871582	Eh
Electronic Energy	-3984.66452342	Eh
One Electron Energy	-6800.64940929	Eh
Two Electron Energy	2815.98488587	Eh
Potential Energy	-3628.95992499	Eh
Kinetic Energy	1811.92411740	Eh
Virial Ratio	2.00282114
Dispersion correction	-0.022322887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.12360	40.15824	1.03465
y	-13.56588	12.42778	-1.13810
z	11.42562	-10.72817	0.69745
μ [Debye]			4.29270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0358076	Eh
Final Single Point Energy	-1817.05813049
CPCM Dielectric	-0.02754677	Eh
Nuclear Repulsion	2167.62871582	Eh
Dispersion correction	-0.022322887	Eh

Report data

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