propiconazole_RS_CONF15_gas

Title:	propiconazole_RS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434694
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF15_gas
Cl	0.505833	-1.428427	-2.297748
Cl	4.853459	0.341351	0.219650
O	-1.661407	-1.311937	-0.294589
O	-1.711059	0.302756	1.221963
N	-1.243084	2.257483	-0.880607
N	-0.203794	2.717854	-1.583354
N	-0.853272	4.232323	-0.062986
C	-1.174416	-0.040789	-0.025105
C	-1.689044	-2.017500	0.932785
C	-1.801840	-0.888308	1.978278
C	-2.844829	-2.997055	0.933829
C	-1.736106	0.921987	-1.073391
C	0.351374	0.008917	0.021920
C	-2.865131	-3.873781	2.180599
C	1.164792	-0.573807	-0.947328
C	0.981748	0.720425	1.037686
C	-4.028967	-4.853736	2.182515
C	2.546877	-0.480298	-0.888900
C	2.358241	0.834647	1.114783
C	-1.613665	3.172456	0.028586
C	3.134675	0.222706	0.147385
C	-0.007124	3.903294	-1.062707
H	-0.745061	-2.563186	1.067125
H	-2.762287	-0.891824	2.499802
H	-1.004557	-0.946303	2.725384
H	-2.774246	-3.630401	0.045207
H	-3.785294	-2.442550	0.849242
H	-2.825150	0.916095	-1.007860
H	-1.449295	0.602078	-2.072608
H	-2.920104	-3.250680	3.079168
H	-1.922555	-4.424310	2.254661
H	0.378473	1.212780	1.787363
H	-3.981953	-5.525812	1.324669
H	-4.030707	-5.467854	3.082532
H	-4.985973	-4.331915	2.137712
H	3.154493	-0.945151	-1.651938
H	2.817609	1.397874	1.914461
H	-2.428793	3.021099	0.718584
H	0.772951	4.557845	-1.418031

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	1.728652
Cl2	C21	1.724389
O3	C9	1.415991
O3	C8	1.387660
O4	C10	1.413820
O4	C8	1.400424
N5	N6	1.336383
N5	C20	1.342065
N5	C12	1.436588
N6	C22	1.309588
N7	C22	1.350433
N7	C20	1.307632
C8	C13	1.527324
C8	C12	1.530143
C9	C10	1.543001
C9	C11	1.515047
C9	H23	1.098601
C10	H24	1.092913
C10	H25	1.094162
C11	H27	1.095037
C11	C14	1.524302
C11	H26	1.093507
C12	H29	1.087675
C12	H28	1.091030
C13	C15	1.393075
C13	C16	1.391185
C14	H30	1.094853
C14	H31	1.094083
C14	C17	1.521456
C15	C18	1.386476
C16	C19	1.383374
C16	H32	1.080912
C17	H34	1.089575
C17	H35	1.090947
C17	H33	1.090778
C18	H36	1.080515
C18	C21	1.383332
C19	H37	1.080615
C19	C21	1.383178
C20	H38	1.078629
C22	H39	1.078522

Total SCF energy

	Value	Units
Total Energy	-1817.01857625	Eh
Nuclear Repulsion	2174.91038519	Eh
Electronic Energy	-3991.92896144	Eh
One Electron Energy	-6815.11397973	Eh
Two Electron Energy	2823.18501829	Eh
Potential Energy	-3628.93958798	Eh
Kinetic Energy	1811.92101173	Eh
Virial Ratio	2.00281335
Dispersion correction	-0.021942993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.53357	32.60648	-0.92708
y	-19.03673	17.64282	-1.39391
z	18.97324	-18.01344	0.95980
μ [Debye]			4.90487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01857625	Eh
Final Single Point Energy	-1817.04051924
Nuclear Repulsion	2174.91038519	Eh
Dispersion correction	-0.021942993	Eh

Report data

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