oxpoconazole_CONF29_gas

Title:	oxpoconazole_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435860
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF29_gas
Cl	-5.159300	-0.908598	-0.451474
O	3.146671	1.532910	0.717830
O	1.978624	-1.748524	-1.976532
N	2.522360	-0.437610	-0.197381
N	0.556184	-1.722024	-0.206397
N	-0.731316	-2.785677	1.235052
C	2.078656	0.618068	0.768211
C	3.882042	-0.135900	-0.691638
C	4.314584	0.820528	0.415938
C	0.825499	1.333731	0.274334
C	1.933731	0.103864	2.200769
C	4.765528	-1.373974	-0.731027
C	3.883516	0.591873	-2.037214
C	0.372178	2.503158	1.138952
C	1.736088	-1.300344	-0.884208
C	-0.865384	3.189898	0.547102
C	-1.991672	2.225177	0.293396
C	-0.708427	-1.738673	-0.747447
C	0.477100	-2.391438	0.981250
C	-2.639601	1.593611	1.351947
C	-2.370439	1.882894	-0.999632
C	-1.485593	-2.369832	0.172155
C	-3.616724	0.637636	1.133413
C	-3.352448	0.933210	-1.239732
C	-3.964416	0.309374	-0.167234
H	4.698459	0.270669	1.287256
H	5.083076	1.522529	0.091036
H	0.006168	0.617990	0.219503
H	1.011891	1.681910	-0.746994
H	2.721999	-0.605586	2.453205
H	0.974510	-0.378418	2.374532
H	2.010471	0.943614	2.890562
H	4.473553	-2.057799	-1.524836
H	4.732232	-1.910605	0.217973
H	5.800611	-1.079901	-0.913300
H	3.294913	1.508767	-1.993834
H	4.906372	0.868028	-2.299448
H	3.491809	-0.033673	-2.834201
H	0.132167	2.151074	2.145759
H	1.171666	3.238553	1.247398
H	-0.592203	3.684408	-0.388499
H	-1.192771	3.980513	1.227144
H	-0.931765	-1.287177	-1.698018
H	1.347645	-2.583363	1.588215
H	-2.371152	1.841536	2.372243
H	-1.884884	2.360211	-1.842459
H	-2.548381	-2.545791	0.126269
H	-4.099990	0.146366	1.966446
H	-3.633195	0.677680	-2.252402

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	1.729739
O2	C9	1.400945
O2	C7	1.407171
O3	C15	1.205347
N4	C8	1.477855
N4	C15	1.354350
N4	C7	1.497898
N5	C18	1.375592
N5	C19	1.365604
N5	C15	1.424575
N6	C22	1.368068
N6	C19	1.296190
C7	C10	1.525284
C7	C11	1.528931
C8	C12	1.521488
C8	C9	1.525966
C8	C13	1.529781
C9	H26	1.099500
C9	H27	1.090388
C10	H29	1.095026
C10	C14	1.523359
C10	H28	1.089309
C11	H32	1.089442
C11	H31	1.087610
C11	H30	1.090142
C12	H33	1.087657
C12	H35	1.091375
C12	H34	1.090726
C13	H37	1.091450
C13	H36	1.090426
C13	H38	1.086246
C14	C16	1.534098
C14	H39	1.093265
C14	H40	1.091672
C16	H42	1.093029
C16	C17	1.504519
C16	H41	1.092940
C17	C21	1.390160
C17	C20	1.392558
C18	C22	1.359418
C18	H43	1.075785
C19	H44	1.078467
C20	H45	1.083760
C20	C23	1.384346
C21	C24	1.387043
C21	H46	1.083491
C22	H47	1.078233
C23	H48	1.081127
C23	C25	1.385759
C24	H49	1.081487
C24	C25	1.383448

Total SCF energy

	Value	Units
Total Energy	-1513.49169534	Eh
Nuclear Repulsion	2510.39139031	Eh
Electronic Energy	-4023.88308565	Eh
One Electron Energy	-7057.80048793	Eh
Two Electron Energy	3033.91740228	Eh
Potential Energy	-3021.68977223	Eh
Kinetic Energy	1508.19807690	Eh
Virial Ratio	2.00350990
Dispersion correction	-0.032263481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.84120	-32.42590	1.41530
y	13.54513	-11.94942	1.59571
z	4.03987	-3.69493	0.34494
μ [Debye]			5.49191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49169534	Eh
Final Single Point Energy	-1513.52395882
Nuclear Repulsion	2510.39139031	Eh
Dispersion correction	-0.032263481	Eh

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