oxpoconazole_CONF162_gas

Title:	oxpoconazole_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212391
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF162_gas
Cl	-5.464233	4.223856	1.241292
O	1.161922	1.208456	0.165141
O	1.461537	-2.584644	1.746758
N	1.826868	-0.939580	0.220198
N	2.611799	-3.129170	-0.126838
N	3.979813	-4.787714	-0.615089
C	0.948303	0.040742	0.919396
C	2.750854	-0.242011	-0.708869
C	2.499558	1.197882	-0.241350
C	-0.528144	-0.342459	0.851752
C	1.364752	0.288669	2.371570
C	4.217575	-0.607494	-0.517221
C	2.353675	-0.367238	-2.179335
C	-1.118311	-0.631551	-0.525742
C	1.921585	-2.198686	0.700744
C	-1.462005	0.582164	-1.400345
C	-2.455812	1.508027	-0.757450
C	2.306861	-3.523641	-1.408332
C	3.609867	-3.951662	0.304820
C	-2.046697	2.648439	-0.072699
C	-3.818579	1.228423	-0.804856
C	3.166517	-4.541901	-1.684202
C	-2.963045	3.486608	0.544163
C	-4.748963	2.053726	-0.194795
C	-4.312515	3.183040	0.479088
H	3.181143	1.469047	0.576363
H	2.632670	1.923435	-1.044090
H	-1.095616	0.453649	1.341848
H	-0.663027	-1.222057	1.481768
H	1.125442	-0.553717	3.012482
H	0.830606	1.164826	2.739725
H	2.433769	0.483195	2.465593
H	4.475955	-1.568905	-0.956721
H	4.493678	-0.620515	0.538000
H	4.837693	0.143590	-1.010178
H	2.564986	-1.355393	-2.578017
H	1.297764	-0.145409	-2.331309
H	2.931971	0.342243	-2.773202
H	-0.453427	-1.295573	-1.085875
H	-2.036128	-1.205157	-0.371942
H	-1.875263	0.211264	-2.342156
H	-0.559721	1.135287	-1.656886
H	1.490872	-3.096996	-1.963608
H	4.026390	-3.869510	1.296586
H	-0.991523	2.884408	-0.014206
H	-4.166548	0.349626	-1.335444
H	3.232419	-5.120823	-2.591435
H	-2.629100	4.370601	1.069851
H	-5.804358	1.824382	-0.246695

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	C25	1.729366
O2	C7	1.406446
O2	C9	1.398076
O3	C15	1.206131
N4	C7	1.490566
N4	C8	1.484425
N4	C15	1.351016
N5	C15	1.423758
N5	C18	1.375071
N5	C19	1.363437
N6	C22	1.365605
N6	C19	1.296949
C7	C11	1.530917
C7	C10	1.526864
C8	C9	1.534606
C8	C13	1.528301
C8	C12	1.523672
C9	H26	1.098519
C9	H27	1.090201
C10	C14	1.526224
C10	H28	1.093621
C10	H29	1.090324
C11	H32	1.090632
C11	H31	1.090184
C11	H30	1.085197
C12	H35	1.091641
C12	H34	1.090823
C12	H33	1.088224
C13	H38	1.091085
C13	H37	1.089611
C13	H36	1.086301
C14	C16	1.534979
C14	H39	1.093958
C14	H40	1.093191
C16	C17	1.502727
C16	H41	1.093324
C16	H42	1.088979
C17	C21	1.391963
C17	C20	1.391689
C18	C22	1.360870
C18	H43	1.075265
C19	H44	1.078814
C20	C23	1.386629
C20	H45	1.082818
C21	C24	1.385249
C21	H46	1.083924
C22	H47	1.078223
C23	C25	1.384723
C23	H48	1.081347
C24	C25	1.385625
C24	H49	1.081273

Total SCF energy

	Value	Units
Total Energy	-1513.49115079	Eh
Nuclear Repulsion	2412.58989067	Eh
Electronic Energy	-3926.08104146	Eh
One Electron Energy	-6861.73566381	Eh
Two Electron Energy	2935.65462235	Eh
Potential Energy	-3021.68904711	Eh
Kinetic Energy	1508.19789632	Eh
Virial Ratio	2.00350966
Dispersion correction	-0.030432747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.16513	-24.55337	0.61176
y	-8.72065	9.74122	1.02058
z	-9.37992	8.47809	-0.90183
μ [Debye]			3.79497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49115079	Eh
Final Single Point Energy	-1513.52158354
Nuclear Repulsion	2412.58989067	Eh
Dispersion correction	-0.030432747	Eh

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