propiconazole_RR_CONF28_gas

Title:	propiconazole_RR_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207384
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF28_gas
Cl	-0.663986	-0.376865	2.459744
Cl	1.757069	-4.155624	-0.407157
O	-1.822953	1.484856	0.425711
O	-0.636403	1.920209	-1.429292
N	1.747905	2.180937	0.444558
N	2.305548	2.638728	-0.679092
N	3.796074	1.456780	0.510879
C	-0.540864	1.431550	-0.121567
C	-2.764197	1.500246	-0.635270
C	-1.981520	2.232440	-1.720527
C	-3.228759	0.109364	-1.042839
C	0.351807	2.357705	0.725969
C	0.025315	0.012789	-0.161882
C	-3.873953	-0.678821	0.089326
C	-0.004273	-0.852650	0.928693
C	0.648790	-0.446237	-1.318626
C	-4.288430	-2.076241	-0.346739
C	0.518969	-2.135050	0.860243
C	1.187102	-1.717200	-1.409492
C	2.649411	1.467944	1.137523
C	1.108506	-2.561324	-0.316049
C	3.532076	2.184607	-0.594826
H	-3.621002	2.084578	-0.287989
H	-2.221864	1.886585	-2.728077
H	-2.143200	3.314978	-1.680523
H	-2.393255	-0.460841	-1.462029
H	-3.950301	0.229653	-1.858730
H	0.193012	2.149641	1.782772
H	0.073414	3.394793	0.537943
H	-4.747473	-0.133545	0.460134
H	-3.181764	-0.749732	0.929837
H	0.717167	0.211929	-2.172161
H	-5.003839	-2.045119	-1.170213
H	-3.426029	-2.654400	-0.682107
H	-4.753227	-2.626172	0.471377
H	0.471067	-2.787982	1.719926
H	1.666014	-2.044088	-2.321432
H	2.423951	0.990308	2.079082
H	4.267617	2.390942	-1.356352

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	1.733698
Cl2	C21	1.723580
O3	C9	1.418400
O3	C8	1.395029
O4	C10	1.411257
O4	C8	1.399307
N5	C12	1.435106
N5	C20	1.342115
N5	N6	1.335338
N6	C22	1.310610
N7	C22	1.349819
N7	C20	1.306768
C8	C12	1.540436
C8	C13	1.528093
C9	C10	1.525278
C9	C11	1.522000
C9	H23	1.093692
C10	H25	1.095276
C10	H24	1.092034
C11	C14	1.522928
C11	H27	1.095797
C11	H26	1.094952
C12	H29	1.090141
C12	H28	1.088733
C13	C15	1.392557
C13	C16	1.391935
C14	C17	1.521423
C14	H30	1.094469
C14	H31	1.091152
C15	C18	1.386729
C16	C19	1.383251
C16	H32	1.079991
C17	H33	1.091278
C17	H34	1.091089
C17	H35	1.089851
C18	C21	1.383086
C18	H36	1.080588
C19	C21	1.383597
C19	H37	1.080670
C20	H38	1.079584
C22	H39	1.078664

Total SCF energy

	Value	Units
Total Energy	-1817.01525499	Eh
Nuclear Repulsion	2238.37153616	Eh
Electronic Energy	-4055.38679115	Eh
One Electron Energy	-6942.06517291	Eh
Two Electron Energy	2886.67838176	Eh
Potential Energy	-3628.93729582	Eh
Kinetic Energy	1811.92204082	Eh
Virial Ratio	2.00281095
Dispersion correction	-0.024288338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.64262	23.98511	-1.65751
y	9.32597	-9.10017	0.22580
z	-10.24735	9.96437	-0.28299
μ [Debye]			4.31237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01525499	Eh
Nuclear Repulsion	2238.37153616	Eh
Dispersion correction	-0.024288338	Eh

Report data

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