oxpoconazole_CONF206_gas

Title:	oxpoconazole_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212349
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_CONF206_gas
Cl	-5.203687	1.596187	-2.177922
O	1.117844	1.314803	-0.406152
O	2.213280	-1.525171	2.381166
N	1.720941	-0.736393	0.311055
N	2.466290	-2.947308	0.629524
N	2.396436	-5.135771	0.374012
C	1.424506	0.646676	0.792229
C	1.355031	-0.876086	-1.117613
C	0.502859	0.389136	-1.256168
C	0.217041	0.644206	1.741883
C	2.651908	1.315888	1.386350
C	2.565134	-0.767502	-2.044505
C	0.516646	-2.103420	-1.449118
C	-0.149032	1.989392	2.366361
C	2.128299	-1.674393	1.186623
C	-0.607173	3.101237	1.418917
C	-1.753352	2.720675	0.521480
C	3.572534	-3.289750	-0.108609
C	1.813793	-4.108201	0.912382
C	-1.679055	2.905903	-0.854870
C	-2.930269	2.186206	1.041065
C	3.500684	-4.642061	-0.256442
C	-2.732135	2.567668	-1.691377
C	-3.992240	1.838217	0.222365
C	-3.885631	2.029661	-1.146137
H	0.509094	0.783203	-2.272957
H	-0.542061	0.198993	-0.976491
H	0.422458	-0.046304	2.557935
H	-0.651423	0.239337	1.213980
H	2.477674	2.386557	1.490944
H	3.512615	1.182254	0.731454
H	2.891137	0.912412	2.366836
H	2.227946	-0.694605	-3.079675
H	3.207030	-1.642108	-1.984481
H	3.158028	0.119749	-1.822743
H	1.104567	-3.014380	-1.537246
H	-0.270092	-2.261982	-0.711087
H	0.031508	-1.944391	-2.414164
H	-0.943747	1.792745	3.091205
H	0.685461	2.363553	2.964431
H	0.226106	3.447605	0.807358
H	-0.905352	3.958936	2.030058
H	4.315351	-2.570710	-0.404768
H	0.911036	-4.125956	1.503461
H	-0.776850	3.321622	-1.286074
H	-3.031458	2.038409	2.109693
H	4.194150	-5.285731	-0.773381
H	-2.655623	2.722417	-2.759041
H	-4.898047	1.425534	0.645407

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	1.729090
O2	C7	1.405899
O2	C9	1.399140
O3	C15	1.206823
N4	C7	1.494082
N4	C8	1.481383
N4	C15	1.346255
N5	C15	1.430003
N5	C18	1.373274
N5	C19	1.361409
N6	C22	1.364033
N6	C19	1.298158
C7	C10	1.536171
C7	C11	1.518993
C8	C9	1.531725
C8	C12	1.528159
C8	C13	1.522870
C9	H27	1.098286
C9	H26	1.090499
C10	C14	1.527582
C10	H29	1.093997
C10	H28	1.088550
C11	H30	1.089784
C11	H31	1.089754
C11	H32	1.086911
C12	H33	1.091140
C12	H35	1.089916
C12	H34	1.086540
C13	H38	1.091771
C13	H37	1.090316
C13	H36	1.087780
C14	C16	1.530929
C14	H39	1.093454
C14	H40	1.092732
C16	C17	1.504642
C16	H42	1.094555
C16	H41	1.090105
C17	C21	1.393111
C17	C20	1.390744
C18	C22	1.362264
C18	H43	1.075410
C19	H44	1.079194
C20	C23	1.386768
C20	H45	1.082928
C21	C24	1.385333
C21	H46	1.083535
C22	H47	1.078161
C23	C25	1.384663
C23	H48	1.081530
C24	C25	1.385934
C24	H49	1.081554

Total SCF energy

	Value	Units
Total Energy	-1513.49086377	Eh
Nuclear Repulsion	2451.49878855	Eh
Electronic Energy	-3964.98965232	Eh
One Electron Energy	-6939.62272454	Eh
Two Electron Energy	2974.63307222	Eh
Potential Energy	-3021.68869041	Eh
Kinetic Energy	1508.19782664	Eh
Virial Ratio	2.00350951
Dispersion correction	-0.030973915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.94221	-20.69673	0.24547
y	3.16176	-1.76273	1.39903
z	4.69262	-5.31209	-0.61948
μ [Debye]			3.93880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49086377	Eh
Final Single Point Energy	-1513.52183768
Nuclear Repulsion	2451.49878855	Eh
Dispersion correction	-0.030973915	Eh

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