oxpoconazole_CONF381_gas

Title:	oxpoconazole_CONF381_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435852
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_CONF381_gas
Cl	-6.071358	1.808325	-1.967744
O	3.059432	1.531779	-0.208342
O	1.277035	-1.225592	2.282750
N	2.320295	-0.523630	0.394257
N	1.664853	-2.768859	0.667201
N	0.717770	-4.677093	0.100539
C	2.585457	0.841675	0.923990
C	2.648730	-0.599099	-1.047282
C	2.600717	0.896463	-1.366525
C	1.350979	1.550214	1.501701
C	3.704615	0.817836	1.955635
C	4.060798	-1.126490	-1.299577
C	1.626173	-1.336103	-1.901980
C	0.080330	1.518163	0.663462
C	1.739509	-1.442780	1.189701
C	-1.112730	2.093530	1.430011
C	-2.372792	2.043957	0.615113
C	2.686161	-3.658287	0.437299
C	0.503273	-3.452954	0.473792
C	-2.748821	3.109466	-0.195657
C	-3.169817	0.903251	0.607570
C	2.074438	-4.823303	0.085800
C	-3.881760	3.046865	-0.991596
C	-4.305782	0.820729	-0.181294
C	-4.654846	1.897635	-0.980177
H	3.259206	1.159209	-2.196167
H	1.581424	1.201030	-1.634996
H	1.652470	2.591268	1.653384
H	1.139344	1.145808	2.490016
H	3.960393	1.836037	2.249208
H	4.599371	0.349152	1.547047
H	3.402624	0.276623	2.849878
H	4.309024	-1.021017	-2.356699
H	4.152655	-2.181906	-1.057973
H	4.803993	-0.570864	-0.728178
H	0.605794	-1.055505	-1.638196
H	1.780859	-1.055025	-2.945481
H	1.718280	-2.418621	-1.849991
H	0.209815	2.088986	-0.259161
H	-0.165308	0.495521	0.363923
H	-0.896441	3.124560	1.723156
H	-1.246383	1.530334	2.357435
H	3.719746	-3.407932	0.596375
H	-0.461258	-2.987499	0.605927
H	-2.149188	4.012015	-0.205241
H	-2.902771	0.061386	1.235783
H	2.540184	-5.763376	-0.162895
H	-4.163532	3.885840	-1.612748
H	-4.917182	-0.071056	-0.172080

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	1.729095
O2	C7	1.408216
O2	C9	1.398368
O3	C15	1.206569
N4	C8	1.480405
N4	C7	1.488283
N4	C15	1.347175
N5	C15	1.427258
N5	C18	1.373684
N5	C19	1.361859
N6	C19	1.297630
N6	C22	1.364603
C7	C11	1.522292
C7	C10	1.536136
C8	C9	1.530009
C8	C12	1.528310
C8	C13	1.522927
C9	H27	1.097176
C9	H26	1.091306
C10	C14	1.522570
C10	H29	1.088623
C10	H28	1.094394
C11	H30	1.090110
C11	H31	1.089586
C11	H32	1.088017
C12	H33	1.090985
C12	H34	1.086606
C12	H35	1.089750
C13	H37	1.091708
C13	H38	1.087673
C13	H36	1.090638
C14	H40	1.093553
C14	C16	1.530371
C14	H39	1.092629
C16	H42	1.093237
C16	H41	1.093498
C16	C17	1.501423
C17	C20	1.390703
C17	C21	1.391588
C18	C22	1.361991
C18	H43	1.075305
C19	H44	1.079087
C20	H45	1.083626
C20	C23	1.385997
C21	H46	1.083837
C21	C24	1.385472
C22	H47	1.078196
C23	H48	1.081251
C23	C25	1.385107
C24	H49	1.081284
C24	C25	1.385564

Total SCF energy

	Value	Units
Total Energy	-1513.49223340	Eh
Nuclear Repulsion	2394.37428884	Eh
Electronic Energy	-3907.86652224	Eh
One Electron Energy	-6825.29822310	Eh
Two Electron Energy	2917.43170086	Eh
Potential Energy	-3021.69312260	Eh
Kinetic Energy	1508.20088921	Eh
Virial Ratio	2.00350838
Dispersion correction	-0.028706319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.84934	-32.25019	1.59915
y	0.68379	0.34399	1.02778
z	3.26543	-3.79764	-0.53221
μ [Debye]			5.01762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4922334	Eh
Final Single Point Energy	-1513.52093972
Nuclear Repulsion	2394.37428884	Eh
Dispersion correction	-0.028706319	Eh

Report data

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