oxpoconazole_CONF74_gas

Title:	oxpoconazole_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212235
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_CONF74_gas
Cl	-5.463812	3.117322	1.795425
O	1.919187	1.326404	0.798004
O	3.298918	-1.985960	-1.769832
N	2.618576	-0.623137	-0.085638
N	1.542828	-2.675333	-0.511846
N	-0.161234	-4.030760	-0.858716
C	1.559513	-0.031094	0.789413
C	3.706486	0.356382	-0.307330
C	3.315924	1.396877	0.743328
C	0.137021	-0.116998	0.242008
C	1.611686	-0.577433	2.217474
C	5.081927	-0.226759	-0.015304
C	3.654102	0.986995	-1.699966
C	-0.059985	0.397474	-1.175893
C	2.564426	-1.734535	-0.846693
C	-1.497316	0.197151	-1.667333
C	-2.512780	0.915344	-0.822723
C	1.401227	-3.424400	0.630611
C	0.589366	-3.110069	-1.382129
C	-3.342818	0.227103	0.054934
C	-2.622286	2.302501	-0.874150
C	0.342695	-4.247372	0.391279
C	-4.252536	0.893729	0.862379
C	-3.524208	2.986083	-0.076472
C	-4.335901	2.273682	0.792795
H	3.776264	1.174399	1.715917
H	3.607201	2.407684	0.456781
H	-0.480023	0.473704	0.925077
H	-0.232512	-1.139842	0.332716
H	2.631959	-0.650844	2.595027
H	1.152466	-1.559355	2.289592
H	1.053393	0.091808	2.872041
H	5.392918	-0.939699	-0.774923
H	5.100018	-0.724497	0.955199
H	5.821258	0.575866	0.008200
H	2.684059	1.447693	-1.888248
H	4.412276	1.768860	-1.770446
H	3.852364	0.261467	-2.483658
H	0.199276	1.457611	-1.221987
H	0.609665	-0.109224	-1.876090
H	-1.726592	-0.871802	-1.688402
H	-1.567426	0.546163	-2.700829
H	2.078296	-3.344514	1.462276
H	0.494347	-2.699924	-2.375759
H	-3.282486	-0.853213	0.111791
H	-1.992366	2.865429	-1.553122
H	-0.072705	-4.993881	1.049107
H	-4.891727	0.342657	1.538328
H	-3.598796	4.063417	-0.130725

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	1.728924
O2	C7	1.404365
O2	C9	1.399582
O3	C15	1.206184
N4	C7	1.495942
N4	C8	1.480592
N4	C15	1.348088
N5	C15	1.428596
N5	C18	1.373448
N5	C19	1.362159
N6	C22	1.365047
N6	C19	1.298088
C7	C11	1.529891
C7	C10	1.526603
C8	C13	1.529657
C8	C9	1.529396
C8	C12	1.522226
C9	H26	1.098790
C9	H27	1.090267
C10	C14	1.521163
C10	H28	1.093735
C10	H29	1.091326
C11	H30	1.090363
C11	H32	1.089969
C11	H31	1.086395
C12	H35	1.091499
C12	H34	1.090847
C12	H33	1.087207
C13	H37	1.091379
C13	H36	1.090264
C13	H38	1.086219
C14	C16	1.532176
C14	H40	1.093366
C14	H39	1.092351
C16	C17	1.503441
C16	H41	1.093468
C16	H42	1.093087
C17	C21	1.392423
C17	C20	1.390295
C18	C22	1.362003
C18	H43	1.075393
C19	H44	1.079142
C20	C23	1.387063
C20	H45	1.083492
C21	C24	1.384571
C21	H46	1.083831
C22	H47	1.078226
C23	C25	1.384219
C23	H48	1.081274
C24	C25	1.386357
C24	H49	1.081275

Total SCF energy

	Value	Units
Total Energy	-1513.49348999	Eh
Nuclear Repulsion	2434.23901291	Eh
Electronic Energy	-3947.73250290	Eh
One Electron Energy	-6905.15405026	Eh
Two Electron Energy	2957.42154736	Eh
Potential Energy	-3021.69009270	Eh
Kinetic Energy	1508.19660270	Eh
Virial Ratio	2.00351207
Dispersion correction	-0.030235429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.32650	-30.06181	1.26469
y	-4.05961	4.96834	0.90873
z	-4.43898	5.16141	0.72243
μ [Debye]			4.36356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49348999	Eh
Final Single Point Energy	-1513.52372542
Nuclear Repulsion	2434.23901291	Eh
Dispersion correction	-0.030235429	Eh

Report data

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