propiconazole_RR_CONF78_gas

Title:	propiconazole_RR_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434866
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_RR_CONF78_gas
Cl	-0.132462	-1.218379	2.105481
Cl	1.203345	-5.347099	-0.983222
O	-0.761145	0.927507	0.230373
O	0.425341	1.220958	-1.651342
N	1.419021	2.620272	0.649869
N	1.880412	3.567209	-0.172793
N	0.642240	4.481624	1.459756
C	0.450717	0.622003	-0.393836
C	-1.587902	1.676030	-0.651628
C	-0.924661	1.429111	-1.998511
C	-3.023610	1.209392	-0.551167
C	1.625609	1.224157	0.391206
C	0.619638	-0.890737	-0.506402
C	-3.631344	1.397213	0.833773
C	0.378436	-1.771424	0.546734
C	1.068692	-1.438533	-1.703641
C	-5.090697	0.970513	0.886312
C	0.554910	-3.139622	0.406208
C	1.251757	-2.800407	-1.869175
C	0.674448	3.183576	1.614245
C	0.987246	-3.646101	-0.806681
C	1.395847	4.664274	0.353033
H	-1.523749	2.740305	-0.385881
H	-1.351161	0.549869	-2.500203
H	-0.983705	2.281285	-2.674619
H	-3.082679	0.156074	-0.844248
H	-3.611746	1.770057	-1.286261
H	2.547709	1.111455	-0.177045
H	1.747273	0.701973	1.339770
H	-3.544323	2.446918	1.129615
H	-3.053950	0.824108	1.562154
H	1.279310	-0.779906	-2.534504
H	-5.509846	1.112081	1.882241
H	-5.700604	1.546548	0.188324
H	-5.204897	-0.083818	0.629434
H	0.356281	-3.800226	1.238006
H	1.597108	-3.195649	-2.813855
H	0.190586	2.614014	2.392252
H	1.597577	5.634971	-0.072069

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	1.731060
Cl2	C21	1.723734
O3	C9	1.421879
O3	C8	1.396989
O4	C8	1.393095
O4	C10	1.409383
N5	C12	1.434825
N5	C20	1.342282
N5	N6	1.336542
N6	C22	1.309522
N7	C22	1.351340
N7	C20	1.307606
C8	C13	1.526299
C8	C12	1.535986
C9	C11	1.512977
C9	H23	1.098826
C9	C10	1.521496
C10	H25	1.089408
C10	H24	1.098482
C11	H27	1.095725
C11	C14	1.524033
C11	H26	1.094927
C12	H29	1.089611
C12	H28	1.088981
C13	C15	1.393874
C13	C16	1.391083
C14	H30	1.094064
C14	C17	1.521363
C14	H31	1.091958
C15	C18	1.386671
C16	H32	1.080964
C16	C19	1.384057
C17	H33	1.089772
C17	H35	1.091165
C17	H34	1.091325
C18	C21	1.383667
C18	H36	1.080620
C19	H37	1.080696
C19	C21	1.383495
C20	H38	1.078804
C22	H39	1.078730

Total SCF energy

	Value	Units
Total Energy	-1817.01971746	Eh
Nuclear Repulsion	2171.15743194	Eh
Electronic Energy	-3988.17714940	Eh
One Electron Energy	-6807.40905290	Eh
Two Electron Energy	2819.23190350	Eh
Potential Energy	-3628.94079635	Eh
Kinetic Energy	1811.92107889	Eh
Virial Ratio	2.00281394
Dispersion correction	-0.021872895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.18347	23.59737	-0.58609
y	23.60122	-24.36339	-0.76217
z	-4.25482	3.61492	-0.63989
μ [Debye]			2.93561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01971746	Eh
Final Single Point Energy	-1817.04159036
Nuclear Repulsion	2171.15743194	Eh
Dispersion correction	-0.021872895	Eh

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