propiconazole_RR_CONF91_gas

Title:	propiconazole_RR_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207342
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_CONF91_gas
Cl	1.858057	-0.665835	-2.045077
Cl	0.610782	-5.414971	0.018615
O	-0.781377	0.972171	1.230702
O	-0.136459	1.150543	-0.913536
N	1.562536	2.621438	0.745801
N	1.087717	3.397518	1.724738
N	1.660165	4.640235	-0.053833
C	0.213905	0.607422	0.325650
C	-1.891596	1.510941	0.531640
C	-1.231204	2.028099	-0.740228
C	-2.980043	0.473327	0.291669
C	1.547795	1.189298	0.831697
C	0.331396	-0.908280	0.213300
C	-4.269900	1.085136	-0.242749
C	1.032313	-1.548558	-0.807405
C	-0.252598	-1.712919	1.186317
C	-5.360895	0.045386	-0.452843
C	1.119262	-2.931168	-0.873743
C	-0.175772	-3.093975	1.144354
C	1.892094	3.379245	-0.311446
C	0.507858	-3.696280	0.103228
C	1.169954	4.597161	1.204385
H	-2.286496	2.329077	1.140062
H	-1.870231	1.959231	-1.621915
H	-0.899337	3.066530	-0.635944
H	-3.190248	-0.035518	1.236986
H	-2.618336	-0.295379	-0.399571
H	2.377087	0.800383	0.241903
H	1.705297	0.897864	1.869246
H	-4.079875	1.601162	-1.188594
H	-4.624744	1.852636	0.451932
H	-0.789033	-1.245210	1.999271
H	-6.276497	0.499507	-0.830905
H	-5.049269	-0.715208	-1.169986
H	-5.606280	-0.464128	0.480039
H	1.659931	-3.401991	-1.682259
H	-0.644407	-3.692178	1.912784
H	2.287643	2.969071	-1.227741
H	0.873014	5.476658	1.754113

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	1.729996
Cl2	C21	1.723848
O3	C9	1.418290
O3	C8	1.393825
O4	C10	1.413721
O4	C8	1.397611
N5	C12	1.434789
N5	C20	1.341883
N5	N6	1.336440
N6	C22	1.310219
N7	C22	1.351027
N7	C20	1.307766
C8	C12	1.540755
C8	C13	1.524395
C9	C10	1.523554
C9	C11	1.522809
C9	H23	1.093375
C10	H25	1.095148
C10	H24	1.091087
C11	C14	1.524350
C11	H27	1.095241
C11	H26	1.093953
C12	H28	1.089421
C12	H29	1.089150
C13	C15	1.393944
C13	C16	1.391134
C14	C17	1.521673
C14	H31	1.094327
C14	H30	1.094082
C15	C18	1.386929
C16	C19	1.383828
C16	H32	1.080467
C17	H35	1.090911
C17	H34	1.090829
C17	H33	1.089717
C18	C21	1.383360
C18	H36	1.080600
C19	C21	1.383497
C19	H37	1.080717
C20	H38	1.079027
C22	H39	1.078837

Total SCF energy

	Value	Units
Total Energy	-1817.01771878	Eh
Nuclear Repulsion	2166.40692792	Eh
Electronic Energy	-3983.42464670	Eh
One Electron Energy	-6797.86100878	Eh
Two Electron Energy	2814.43636208	Eh
Potential Energy	-3628.93554022	Eh
Kinetic Energy	1811.91782143	Eh
Virial Ratio	2.00281464
Dispersion correction	-0.022061253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.68415	29.78893	-0.89522
y	19.46034	-20.15021	-0.68986
z	4.98940	-4.94759	0.04182
μ [Debye]			2.87468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01771878	Eh
Final Single Point Energy	-1817.03978003
Nuclear Repulsion	2166.40692792	Eh
Dispersion correction	-0.022061253	Eh

Report data

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