oxpoconazole_CONF13_gas

Title:	oxpoconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435892
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_CONF13_gas
Cl	-4.712180	-1.071044	0.301335
O	3.329685	1.638136	0.401540
O	0.286328	-0.791534	1.739647
N	1.866897	-0.062807	0.273494
N	0.408967	-1.826313	-0.269999
N	-0.331179	-3.778110	-0.980419
C	2.225843	1.123922	1.099288
C	2.985074	-0.412740	-0.639317
C	4.051204	0.539683	-0.074487
C	1.114535	2.166977	1.102819
C	2.633673	0.763971	2.530933
C	3.445377	-1.859867	-0.514464
C	2.731794	-0.058510	-2.103805
C	0.744878	2.727936	-0.265316
C	0.846053	-0.857038	0.673807
C	-0.661332	3.341719	-0.286407
C	-1.728391	2.292511	-0.141640
C	-0.046094	-1.628611	-1.552074
C	0.179752	-3.138495	0.024886
C	-2.060916	1.478191	-1.221437
C	-2.359902	2.050071	1.072902
C	-0.491849	-2.845356	-1.966291
C	-2.975437	0.446187	-1.096814
C	-3.277501	1.020977	1.218805
C	-3.577016	0.219458	0.131048
H	4.630829	0.051063	0.720804
H	4.750377	0.877780	-0.839892
H	1.425425	2.983403	1.761401
H	0.244728	1.714263	1.580476
H	1.773138	0.528264	3.148962
H	3.150834	1.618692	2.968144
H	3.308567	-0.091923	2.567580
H	4.425099	-1.966322	-0.983757
H	2.777390	-2.559296	-1.013679
H	3.546244	-2.160920	0.529261
H	3.663064	-0.160323	-2.663542
H	2.010512	-0.723870	-2.570200
H	2.389479	0.970139	-2.215424
H	1.476015	3.477800	-0.571921
H	0.780490	1.937578	-1.019411
H	-0.799916	3.879725	-1.227542
H	-0.755058	4.087491	0.507595
H	-0.073495	-0.654961	-2.006381
H	0.429468	-3.557589	0.987045
H	-1.596645	1.654287	-2.185698
H	-2.129677	2.671339	1.930122
H	-0.934181	-3.097633	-2.916741
H	-3.215885	-0.182159	-1.943148
H	-3.749748	0.840088	2.174248

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	1.727134
O2	C7	1.403473
O2	C9	1.397781
O3	C15	1.205652
N4	C15	1.353948
N4	C8	1.485260
N4	C7	1.489666
N5	C19	1.364301
N5	C18	1.374730
N5	C15	1.421727
N6	C22	1.366671
N6	C19	1.296455
C7	C11	1.531502
C7	C10	1.524133
C8	C12	1.523694
C8	C13	1.527860
C8	C9	1.537132
C9	H27	1.090412
C9	H26	1.098728
C10	C14	1.524177
C10	H28	1.094045
C10	H29	1.090720
C11	H30	1.085375
C11	H31	1.090485
C11	H32	1.090587
C12	H35	1.090949
C12	H33	1.091524
C12	H34	1.088404
C13	H37	1.086497
C13	H36	1.091300
C13	H38	1.089843
C14	H39	1.091267
C14	H40	1.092974
C14	C16	1.534471
C16	H42	1.093343
C16	H41	1.092882
C16	C17	1.503466
C17	C20	1.392714
C17	C21	1.390214
C18	H43	1.074774
C18	C22	1.360420
C19	H44	1.078771
C20	C23	1.384526
C20	H45	1.084600
C21	H46	1.083422
C21	C24	1.386474
C22	H47	1.078265
C23	H48	1.081164
C23	C25	1.385983
C24	H49	1.081022
C24	C25	1.383964

Total SCF energy

	Value	Units
Total Energy	-1513.49029246	Eh
Nuclear Repulsion	2550.93841504	Eh
Electronic Energy	-4064.42870750	Eh
One Electron Energy	-7139.12054651	Eh
Two Electron Energy	3074.69183900	Eh
Potential Energy	-3021.69247594	Eh
Kinetic Energy	1508.20218348	Eh
Virial Ratio	2.00350623
Dispersion correction	-0.033029732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73154	-30.90515	1.82638
y	12.98376	-11.60828	1.37548
z	-3.68189	3.23364	-0.44825
μ [Debye]			5.92220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49029246	Eh
Final Single Point Energy	-1513.52332219
Nuclear Repulsion	2550.93841504	Eh
Dispersion correction	-0.033029732	Eh

Report data

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