propiconazole_RS_CONF297_gas

Title:	propiconazole_RS_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207029
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_CONF297_gas
Cl	0.999314	-0.500190	-2.315360
Cl	5.760025	-0.458036	0.072438
O	-0.935301	-0.631594	-0.084834
O	-0.566382	0.536434	1.789097
N	-2.033021	1.886746	-0.353338
N	-2.753466	2.367350	0.664077
N	-4.096712	1.724796	-1.015012
C	-0.212571	0.430949	0.439244
C	-1.157729	-1.546047	0.974899
C	-1.305221	-0.606039	2.168428
C	-2.339441	-2.448240	0.674419
C	-0.609450	1.729517	-0.276534
C	1.294302	0.202371	0.314892
C	-3.635461	-1.746286	0.286287
C	1.904437	-0.217910	-0.866355
C	2.121582	0.430458	1.410083
C	-4.780290	-2.733003	0.106766
C	3.273408	-0.423809	-0.947164
C	3.490887	0.236577	1.353802
C	-2.851373	1.499210	-1.342106
C	4.058773	-0.197623	0.169295
C	-3.981945	2.254224	0.222240
H	-0.263377	-2.171423	1.112291
H	-2.344528	-0.323678	2.358175
H	-0.889243	-1.035758	3.082450
H	-2.502593	-3.070273	1.561513
H	-2.052878	-3.141960	-0.120906
H	-0.209659	1.743345	-1.289572
H	-0.186425	2.576190	0.262588
H	-3.491320	-1.187589	-0.638124
H	-3.915993	-1.006907	1.040149
H	1.680090	0.766278	2.337354
H	-5.695953	-2.220137	-0.185706
H	-4.554385	-3.468471	-0.667209
H	-4.987272	-3.280091	1.028341
H	3.717856	-0.758545	-1.873552
H	4.105813	0.419013	2.223607
H	-2.493360	1.067336	-2.264028
H	-4.827980	2.573605	0.810498

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	1.731631
Cl2	C21	1.723791
O3	C9	1.417298
O3	C8	1.387802
O4	C10	1.412452
O4	C8	1.399433
N5	C12	1.434285
N5	C20	1.340726
N5	N6	1.336097
N6	C22	1.310411
N7	C22	1.350651
N7	C20	1.307191
C8	C12	1.534969
C8	C13	1.529175
C9	C10	1.526395
C9	C11	1.516800
C9	H23	1.099926
C10	H24	1.093568
C10	H25	1.092306
C11	C14	1.524157
C11	H26	1.095664
C11	H27	1.093576
C12	H29	1.089246
C12	H28	1.089160
C13	C15	1.394362
C13	C16	1.391352
C14	C17	1.521996
C14	H31	1.092560
C14	H30	1.089704
C15	C18	1.386725
C16	C19	1.384108
C16	H32	1.080519
C17	H35	1.091534
C17	H34	1.091322
C17	H33	1.089500
C18	C21	1.383633
C18	H36	1.080637
C19	C21	1.383503
C19	H37	1.080730
C20	H38	1.079180
C22	H39	1.078808

Total SCF energy

	Value	Units
Total Energy	-1817.01748177	Eh
Nuclear Repulsion	2180.99824833	Eh
Electronic Energy	-3998.01573009	Eh
One Electron Energy	-6827.24099199	Eh
Two Electron Energy	2829.22526190	Eh
Potential Energy	-3628.93942383	Eh
Kinetic Energy	1811.92194207	Eh
Virial Ratio	2.00281223
Dispersion correction	-0.022900788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.47082	37.15466	0.68384
y	-10.34849	9.64056	-0.70793
z	11.14869	-10.65272	0.49597
μ [Debye]			2.80149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01748177	Eh
Final Single Point Energy	-1817.04038255
Nuclear Repulsion	2180.99824833	Eh
Dispersion correction	-0.022900788	Eh

Report data

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