oxpoconazole_CONF40_gas

Title:	oxpoconazole_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212272
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_CONF40_gas
Cl	-3.676337	2.714177	-3.297586
O	1.674276	1.320248	0.318989
O	2.478207	-2.767636	-1.077437
N	1.612088	-0.868652	-0.180445
N	1.867683	-2.819714	1.108500
N	0.911985	-3.924818	2.760951
C	1.439346	0.090194	0.953120
C	1.591019	-0.140027	-1.470354
C	1.136261	1.234269	-0.973423
C	0.001686	0.045440	1.498697
C	2.477566	-0.042304	2.053561
C	2.981869	-0.018192	-2.095760
C	0.586468	-0.730361	-2.449315
C	-0.394555	1.266059	2.328148
C	2.021960	-2.152484	-0.146259
C	-1.911883	1.495280	2.328778
C	-2.422430	1.815117	0.950964
C	2.875593	-3.461645	1.784168
C	0.704461	-3.160833	1.732788
C	-2.131842	3.042416	0.359403
C	-3.128613	0.882490	0.198897
C	2.264198	-4.110126	2.812603
C	-2.517009	3.329270	-0.939281
C	-3.519365	1.148543	-1.105686
C	-3.205289	2.372824	-1.670352
H	1.541752	2.047517	-1.575495
H	0.041574	1.328189	-0.972208
H	-0.125135	-0.849369	2.107236
H	-0.682225	-0.065482	0.653479
H	3.481829	-0.126263	1.638408
H	2.290882	-0.893565	2.702891
H	2.447952	0.855321	2.671458
H	2.923121	0.615569	-2.982253
H	3.379841	-0.981204	-2.400902
H	3.683322	0.445846	-1.401451
H	-0.395120	-0.839566	-1.985692
H	0.474099	-0.062997	-3.305494
H	0.904727	-1.700193	-2.825236
H	-0.050906	1.149974	3.358887
H	0.092501	2.162550	1.940494
H	-2.147045	2.315287	3.011646
H	-2.423949	0.612819	2.720999
H	3.905708	-3.385681	1.482340
H	-0.258894	-2.855145	1.356758
H	-1.587752	3.792385	0.921505
H	-3.379060	-0.077351	0.635067
H	2.724511	-4.705659	3.584430
H	-2.284095	4.288238	-1.381399
H	-4.064381	0.409021	-1.676094

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	1.728091
O2	C7	1.403691
O2	C9	1.402562
O3	C15	1.205681
N4	C7	1.494722
N4	C8	1.481622
N4	C15	1.348105
N5	C15	1.429482
N5	C18	1.372766
N5	C19	1.363519
N6	C22	1.365828
N6	C19	1.297636
C7	C10	1.538351
C7	C11	1.518692
C8	C9	1.530501
C8	C12	1.529850
C8	C13	1.521835
C9	H27	1.098709
C9	H26	1.090085
C10	C14	1.528040
C10	H29	1.092900
C10	H28	1.089535
C11	H32	1.090140
C11	H30	1.089929
C11	H31	1.086796
C12	H33	1.091318
C12	H35	1.090611
C12	H34	1.085765
C13	H37	1.091350
C13	H36	1.091049
C13	H38	1.087741
C14	C16	1.534545
C14	H39	1.092700
C14	H40	1.091419
C16	C17	1.503770
C16	H42	1.093063
C16	H41	1.092713
C17	C20	1.393072
C17	C21	1.390716
C18	C22	1.360886
C18	H43	1.076108
C19	H44	1.078377
C20	C23	1.384637
C20	H45	1.083719
C21	C24	1.387591
C21	H46	1.083634
C22	H47	1.078084
C23	C25	1.386717
C23	H48	1.081359
C24	C25	1.384325
C24	H49	1.081342

Total SCF energy

	Value	Units
Total Energy	-1513.49201603	Eh
Nuclear Repulsion	2471.29507878	Eh
Electronic Energy	-3984.78709481	Eh
One Electron Energy	-6979.14145816	Eh
Two Electron Energy	2994.35436335	Eh
Potential Energy	-3021.68832174	Eh
Kinetic Energy	1508.19630571	Eh
Virial Ratio	2.00351129
Dispersion correction	-0.030959849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.19458	-15.13813	0.05645
y	-0.72519	2.15546	1.43027
z	11.91826	-11.67506	0.24320
μ [Debye]			3.69044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49201603	Eh
Final Single Point Energy	-1513.52297588
Nuclear Repulsion	2471.29507878	Eh
Dispersion correction	-0.030959849	Eh

Report data

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