oxpoconazole_CONF24_gas

Title:	oxpoconazole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435866
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_CONF24_gas
Cl	-4.154789	1.795938	-2.907417
O	1.775854	1.420055	-0.224380
O	1.433032	-1.695871	2.459059
N	1.622425	-0.726424	0.409487
N	1.686460	-3.057967	0.661051
N	2.662067	-4.828785	-0.221680
C	1.711580	0.658351	0.952373
C	1.222619	-0.689507	-1.022114
C	0.914644	0.811751	-1.144376
C	0.457138	1.024510	1.765177
C	2.995793	0.890065	1.724962
C	2.362705	-1.045141	-1.973851
C	-0.026430	-1.502993	-1.334789
C	0.296600	2.523859	2.014535
C	1.558410	-1.770799	1.261304
C	-1.173503	2.922395	2.201801
C	-1.977403	2.675200	0.954977
C	0.846756	-4.121437	0.887676
C	2.776684	-3.558044	0.009631
C	-2.862977	1.607139	0.857890
C	-1.796132	3.475111	-0.170859
C	1.455340	-5.190779	0.308027
C	-3.537219	1.328721	-0.322400
C	-2.463073	3.217219	-1.356726
C	-3.328586	2.136191	-1.427431
H	1.131988	1.197631	-2.140514
H	-0.140930	1.021131	-0.924043
H	0.471943	0.489123	2.712631
H	-0.418099	0.648159	1.229382
H	3.004966	0.326911	2.654956
H	3.092786	1.947818	1.970176
H	3.860713	0.602121	1.128007
H	2.592459	-2.107668	-1.968907
H	3.267505	-0.487790	-1.730879
H	2.076835	-0.790361	-2.995461
H	-0.822578	-1.298708	-0.616924
H	-0.397972	-1.220306	-2.321369
H	0.158394	-2.575155	-1.356981
H	0.860394	2.822953	2.901513
H	0.707340	3.098306	1.182040
H	-1.225738	3.979852	2.472781
H	-1.605871	2.368746	3.039156
H	-0.085142	-4.012570	1.414474
H	3.633169	-2.946046	-0.224710
H	-3.028514	0.971429	1.719601
H	-1.115000	4.316699	-0.125302
H	1.092871	-6.204254	0.246911
H	-4.219768	0.491976	-0.379924
H	-2.311807	3.850049	-2.220403

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	1.728798
O2	C7	1.403236
O2	C9	1.399325
O3	C15	1.206628
N4	C7	1.490059
N4	C8	1.486839
N4	C15	1.349225
N5	C15	1.426009
N5	C18	1.373838
N5	C19	1.364922
N6	C19	1.296698
N6	C22	1.366682
C7	C11	1.516505
C7	C10	1.538944
C8	C9	1.537391
C8	C12	1.527113
C8	C13	1.523039
C9	H26	1.090153
C9	H27	1.098464
C10	H28	1.088360
C10	H29	1.093049
C10	C14	1.528398
C11	H30	1.087251
C11	H31	1.090128
C11	H32	1.089658
C12	H35	1.091019
C12	H33	1.087095
C12	H34	1.090109
C13	H38	1.088202
C13	H37	1.091465
C13	H36	1.091290
C14	H40	1.091671
C14	C16	1.534634
C14	H39	1.092726
C16	H41	1.092874
C16	C17	1.503972
C16	H42	1.092993
C17	C20	1.390835
C17	C21	1.392919
C18	C22	1.360095
C18	H43	1.076012
C19	H44	1.078436
C20	C23	1.387517
C20	H45	1.083548
C21	H46	1.083645
C21	C24	1.384774
C22	H47	1.078077
C23	H48	1.081353
C23	C25	1.384424
C24	H49	1.081339
C24	C25	1.386627

Total SCF energy

	Value	Units
Total Energy	-1513.49218789	Eh
Nuclear Repulsion	2467.76209348	Eh
Electronic Energy	-3981.25428136	Eh
One Electron Energy	-6972.16900915	Eh
Two Electron Energy	2990.91472779	Eh
Potential Energy	-3021.69031624	Eh
Kinetic Energy	1508.19812835	Eh
Virial Ratio	2.00351019
Dispersion correction	-0.030928763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07957	-16.57539	-0.49581
y	3.04526	-1.67584	1.36942
z	9.22355	-9.34829	-0.12474
μ [Debye]			3.71546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49218789	Eh
Final Single Point Energy	-1513.52311665
Nuclear Repulsion	2467.76209348	Eh
Dispersion correction	-0.030928763	Eh

Report data

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