oxpoconazole_CONF151_gas

Title:	oxpoconazole_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435886
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_CONF151_gas
Cl	-4.845952	0.710326	-2.564860
O	2.563785	1.625035	0.222410
O	1.847987	-2.423496	-1.388253
N	2.386078	-0.588909	-0.164175
N	0.911409	-2.231700	0.668230
N	-0.967452	-2.868176	1.627388
C	2.076681	0.468438	0.850955
C	3.274772	-0.039727	-1.214575
C	3.688627	1.260401	-0.527666
C	0.579040	0.660708	1.086020
C	2.839138	0.239828	2.157003
C	4.484046	-0.921713	-1.489087
C	2.509953	0.282169	-2.500041
C	0.199175	2.007198	1.693314
C	1.757183	-1.761881	-0.384681
C	-1.279119	2.028721	2.102303
C	-2.206803	1.706011	0.963757
C	1.241825	-2.639180	1.936652
C	-0.429898	-2.416474	0.534267
C	-2.480537	2.654841	-0.017073
C	-2.771850	0.441514	0.828565
C	0.065298	-3.023197	2.506938
C	-3.289073	2.359132	-1.102267
C	-3.582928	0.126843	-0.251656
C	-3.836226	1.090442	-1.213353
H	4.575043	1.113513	0.104946
H	3.910963	2.055401	-1.239661
H	0.216115	-0.125280	1.750120
H	0.053885	0.544084	0.135101
H	3.879878	-0.031730	1.980310
H	2.383376	-0.543415	2.756685
H	2.828903	1.154426	2.749214
H	5.194671	-0.379286	-2.115537
H	4.213382	-1.835435	-2.011628
H	4.994103	-1.190174	-0.563002
H	1.673355	0.952921	-2.301026
H	3.177546	0.782489	-3.203585
H	2.129643	-0.612997	-2.983930
H	0.800086	2.221242	2.581141
H	0.398209	2.810811	0.982445
H	-1.519572	3.014664	2.507724
H	-1.437458	1.314848	2.914772
H	2.257969	-2.669550	2.288028
H	-0.950630	-2.173141	-0.379037
H	-2.055823	3.648678	0.065196
H	-2.570660	-0.324210	1.568833
H	-0.088502	-3.420309	3.497530
H	-3.495414	3.108358	-1.854161
H	-4.015692	-0.860388	-0.339192

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	1.729337
O2	C7	1.403587
O2	C9	1.400300
O3	C15	1.205461
N4	C8	1.481458
N4	C15	1.349072
N4	C7	1.498065
N5	C15	1.429925
N5	C18	1.372629
N5	C19	1.360585
N6	C22	1.365362
N6	C19	1.299197
C7	C11	1.529498
C7	C10	1.528120
C8	C9	1.527564
C8	C13	1.530029
C8	C12	1.521709
C9	H26	1.098866
C9	H27	1.090135
C10	H28	1.091110
C10	H29	1.092536
C10	C14	1.525168
C11	H32	1.089637
C11	H30	1.090002
C11	H31	1.086649
C12	H33	1.091629
C12	H35	1.090808
C12	H34	1.086828
C13	H37	1.091318
C13	H36	1.090601
C13	H38	1.086327
C14	H39	1.093227
C14	C16	1.533978
C14	H40	1.091212
C16	C17	1.503671
C16	H41	1.092825
C16	H42	1.093065
C17	C20	1.391846
C17	C21	1.391585
C18	H43	1.075610
C18	C22	1.362685
C19	H44	1.079119
C20	C23	1.385215
C20	H45	1.083911
C21	C24	1.386991
C21	H46	1.083885
C22	H47	1.078251
C23	H48	1.081324
C23	C25	1.386106
C24	H49	1.081468
C24	C25	1.384754

Total SCF energy

	Value	Units
Total Energy	-1513.49207123	Eh
Nuclear Repulsion	2477.87355178	Eh
Electronic Energy	-3991.36562301	Eh
One Electron Energy	-6992.71946989	Eh
Two Electron Energy	3001.35384688	Eh
Potential Energy	-3021.68954215	Eh
Kinetic Energy	1508.19747092	Eh
Virial Ratio	2.00351055
Dispersion correction	-0.030571856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.94646	-30.00176	1.94470
y	7.28288	-5.97422	1.30866
z	11.73109	-10.94724	0.78385
μ [Debye]			6.28233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49207123	Eh
Final Single Point Energy	-1513.52264309
Nuclear Repulsion	2477.87355178	Eh
Dispersion correction	-0.030571856	Eh

Report data

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