oxpoconazole_CONF85_gas

Title:	oxpoconazole_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435827
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_CONF85_gas
Cl	-5.642900	2.543310	-2.225254
O	2.832672	1.411279	0.914993
O	1.808734	-1.999373	-1.693039
N	2.571242	-0.588376	-0.086479
N	1.312731	-2.506116	0.459482
N	-0.302767	-3.643909	1.437307
C	2.466757	0.093982	1.238410
C	3.276313	0.282033	-1.056355
C	3.802673	1.346560	-0.092926
C	1.061862	0.149802	1.833820
C	3.458208	-0.467275	2.260960
C	4.421368	-0.433941	-1.758230
C	2.322098	0.928712	-2.061255
C	-0.027154	0.688047	0.918316
C	1.920049	-1.680572	-0.535409
C	-1.400546	0.629379	1.589385
C	-2.489361	1.104184	0.670745
C	1.902241	-3.236994	1.461582
C	-0.013107	-2.817663	0.479025
C	-3.270221	0.201744	-0.042676
C	-2.710376	2.463409	0.469086
C	0.884221	-3.924070	2.050659
C	-4.240768	0.632881	-0.934018
C	-3.675090	2.914139	-0.416496
C	-4.435905	1.991400	-1.116970
H	4.790220	1.074104	0.304456
H	3.888438	2.326374	-0.563202
H	1.137787	0.793095	2.716190
H	0.782692	-0.832097	2.218807
H	3.593326	0.262607	3.059177
H	4.433239	-0.672669	1.819046
H	3.094532	-1.383778	2.717261
H	5.071740	-0.935085	-1.039866
H	5.025858	0.293077	-2.303653
H	4.065845	-1.170591	-2.474491
H	2.878815	1.628636	-2.686685
H	1.858476	0.196446	-2.715818
H	1.536107	1.489229	-1.554691
H	0.196791	1.718224	0.633489
H	-0.073773	0.123888	-0.016793
H	-1.387856	1.235784	2.499777
H	-1.604774	-0.396933	1.907586
H	2.965307	-3.244391	1.623210
H	-0.707611	-2.393404	-0.229857
H	-3.126580	-0.862556	0.103709
H	-2.120364	3.188989	1.016894
H	0.946884	-4.617584	2.873794
H	-4.841791	-0.082100	-1.478659
H	-3.837286	3.973563	-0.559647

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	1.729085
O2	C7	1.404907
O2	C9	1.400354
O3	C15	1.205874
N4	C7	1.493941
N4	C15	1.348511
N4	C8	1.481687
N5	C18	1.373284
N5	C15	1.428344
N5	C19	1.362090
N6	C22	1.365149
N6	C19	1.298033
C7	C11	1.530880
C7	C10	1.526879
C8	C9	1.529205
C8	C13	1.529230
C8	C12	1.521972
C9	H27	1.090207
C9	H26	1.098815
C10	H28	1.094608
C10	H29	1.090998
C10	C14	1.521122
C11	H32	1.086485
C11	H31	1.090028
C11	H30	1.090016
C12	H35	1.087235
C12	H33	1.090952
C12	H34	1.091535
C13	H36	1.091325
C13	H38	1.090215
C13	H37	1.086099
C14	C16	1.529700
C14	H39	1.092036
C14	H40	1.093105
C16	H41	1.093939
C16	C17	1.501618
C16	H42	1.093745
C17	C21	1.391764
C17	C20	1.390363
C18	H43	1.075308
C18	C22	1.362149
C19	H44	1.079280
C20	H45	1.083880
C20	C23	1.386482
C21	H46	1.083824
C21	C24	1.384950
C22	H47	1.078165
C23	C25	1.384602
C23	H48	1.081231
C24	H49	1.081286
C24	C25	1.385984

Total SCF energy

	Value	Units
Total Energy	-1513.49403909	Eh
Nuclear Repulsion	2425.22143134	Eh
Electronic Energy	-3938.71547043	Eh
One Electron Energy	-6887.12589021	Eh
Two Electron Energy	2948.41041977	Eh
Potential Energy	-3021.69279862	Eh
Kinetic Energy	1508.19875953	Eh
Virial Ratio	2.00351100
Dispersion correction	-0.029870795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.91781	-32.87290	2.04491
y	-1.76452	2.67844	0.91392
z	10.28094	-9.49932	0.78162
μ [Debye]			6.02992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49403909	Eh
Final Single Point Energy	-1513.52390989
Nuclear Repulsion	2425.22143134	Eh
Dispersion correction	-0.029870795	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License