oxpoconazole_CONF17_gas

Title:	oxpoconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212383
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_CONF17_gas
Cl	-5.243674	-0.758425	1.304960
O	2.976550	1.654511	0.460505
O	2.660556	-2.178811	-1.655717
N	2.609192	-0.486889	-0.142891
N	0.683324	-1.766372	-0.644192
N	-1.388899	-2.252288	-1.222342
C	1.938173	0.709244	0.462305
C	4.069523	-0.253172	-0.233772
C	4.173926	0.963432	0.683527
C	0.805838	1.255738	-0.401507
C	1.484847	0.458892	1.906122
C	4.879685	-1.423216	0.304714
C	4.519740	0.138038	-1.643571
C	0.330435	2.648113	0.004962
C	2.064436	-1.495569	-0.859041
C	-0.996131	3.016303	-0.673452
C	-2.120975	2.123754	-0.227423
C	0.005335	-2.043602	0.520419
C	-0.210124	-1.935885	-1.660924
C	-2.708468	2.301595	1.023142
C	-2.547533	1.050970	-1.001193
C	-1.267033	-2.334146	0.136420
C	-3.677223	1.432157	1.494820
C	-3.511181	0.164451	-0.545211
C	-4.066138	0.359735	0.706227
H	4.288151	0.665790	1.735412
H	5.010553	1.612024	0.422871
H	-0.038081	0.569747	-0.342661
H	1.133131	1.277885	-1.445735
H	1.463598	1.403825	2.447645
H	2.159887	-0.213765	2.435272
H	0.482823	0.039511	1.947695
H	4.841508	-2.284476	-0.358019
H	4.524118	-1.728581	1.289819
H	5.926033	-1.128751	0.404199
H	3.966413	1.005041	-2.005999
H	5.577843	0.404867	-1.622587
H	4.394985	-0.675018	-2.352140
H	0.188773	2.707003	1.087326
H	1.087761	3.391877	-0.247242
H	-0.882489	2.961075	-1.759455
H	-1.232829	4.057888	-0.443060
H	0.488098	-2.067097	1.480106
H	0.070597	-1.798551	-2.693402
H	-2.402258	3.133656	1.647003
H	-2.107203	0.881046	-1.976180
H	-2.101540	-2.600750	0.765267
H	-4.122969	1.582007	2.468574
H	-3.795377	-0.684627	-1.150228

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	1.730709
O2	C7	1.404194
O2	C9	1.400371
O3	C15	1.207009
N4	C7	1.499087
N4	C8	1.481705
N4	C15	1.351690
N5	C15	1.423715
N5	C18	1.375807
N5	C19	1.364085
N6	C22	1.366670
N6	C19	1.296910
C7	C11	1.533880
C7	C10	1.525454
C8	C13	1.530776
C8	C9	1.527240
C8	C12	1.521622
C9	H26	1.099136
C9	H27	1.090210
C10	C14	1.526412
C10	H29	1.094543
C10	H28	1.089149
C11	H31	1.090021
C11	H30	1.089310
C11	H32	1.087042
C12	H35	1.091536
C12	H34	1.090920
C12	H33	1.087401
C13	H37	1.091430
C13	H36	1.090513
C13	H38	1.085677
C14	C16	1.534792
C14	H39	1.093183
C14	H40	1.091024
C16	C17	1.503616
C16	H41	1.093328
C16	H42	1.092706
C17	C20	1.393086
C17	C21	1.389798
C18	C22	1.360438
C18	H43	1.074528
C19	H44	1.078738
C20	C23	1.384518
C20	H45	1.084109
C21	C24	1.386526
C21	H46	1.083219
C22	H47	1.078391
C23	C25	1.386803
C23	H48	1.081361
C24	C25	1.382827
C24	H49	1.080623

Total SCF energy

	Value	Units
Total Energy	-1513.49178450	Eh
Nuclear Repulsion	2500.56030514	Eh
Electronic Energy	-4014.05208964	Eh
One Electron Energy	-7038.28554631	Eh
Two Electron Energy	3024.23345667	Eh
Potential Energy	-3021.68988478	Eh
Kinetic Energy	1508.19810027	Eh
Virial Ratio	2.00350994
Dispersion correction	-0.032067370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.37443	-32.73611	1.63832
y	12.72666	-11.38662	1.34004
z	-0.19428	1.13066	0.93638
μ [Debye]			5.88282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4917845	Eh
Final Single Point Energy	-1513.52385187
Nuclear Repulsion	2500.56030514	Eh
Dispersion correction	-0.032067370	Eh

Report data

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