oxpoconazole_CONF130_gas

Title:	oxpoconazole_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212413
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_CONF130_gas
Cl	-4.348443	-0.171498	2.828582
O	2.468907	1.711458	0.301997
O	2.867807	-2.305264	-1.450898
N	2.330135	-0.484020	-0.203414
N	0.666142	-1.878552	-1.130442
N	-1.355152	-2.652488	-0.705720
C	1.492569	0.742337	0.009606
C	3.736977	-0.208745	0.168565
C	3.518754	1.070982	0.971623
C	0.777178	1.184537	-1.265710
C	0.547872	0.604092	1.201157
C	4.335569	-1.308265	1.033194
C	4.619898	0.092709	-1.044121
C	0.175440	2.600316	-1.206175
C	2.050651	-1.572034	-0.951702
C	-1.320717	2.637657	-1.546488
C	-2.153409	1.951439	-0.501094
C	0.096208	-2.174559	-2.345390
C	-0.253466	-2.212445	-0.179323
C	-2.460427	2.606433	0.689579
C	-2.566192	0.631702	-0.644321
C	-1.155792	-2.621003	-2.058001
C	-3.140090	1.966127	1.711057
C	-3.237127	-0.033483	0.372574
C	-3.518294	0.641287	1.547438
H	3.265143	0.847499	2.017245
H	4.391673	1.724069	0.966717
H	-0.008296	0.464427	-1.489001
H	1.492385	1.125658	-2.089822
H	0.197727	1.588596	1.507487
H	1.045151	0.143934	2.055623
H	-0.336508	0.019758	0.964114
H	5.289447	-0.970918	1.442665
H	4.523762	-2.216972	0.466583
H	3.680607	-1.551225	1.870931
H	4.218086	0.921851	-1.627111
H	5.616703	0.378949	-0.704041
H	4.725798	-0.770902	-1.693862
H	0.323566	3.057008	-0.225957
H	0.709853	3.245675	-1.905042
H	-1.487092	2.176481	-2.523499
H	-1.634852	3.679930	-1.642836
H	0.623646	-2.037112	-3.273169
H	-0.041240	-2.143654	0.875202
H	-2.157749	3.638418	0.826556
H	-2.352594	0.092180	-1.559623
H	-1.922013	-2.931915	-2.749928
H	-3.372354	2.489024	2.628695
H	-3.508292	-1.072931	0.250878

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	1.729479
O2	C7	1.406387
O2	C9	1.400281
O3	C15	1.206054
N4	C7	1.500282
N4	C8	1.480996
N4	C15	1.349748
N5	C15	1.429254
N5	C18	1.374243
N5	C19	1.364475
N6	C22	1.367260
N6	C19	1.297861
C7	C10	1.527664
C7	C11	1.526878
C8	C13	1.530043
C8	C9	1.526507
C8	C12	1.521460
C9	H26	1.098903
C9	H27	1.090199
C10	C14	1.539501
C10	H29	1.092771
C10	H28	1.088755
C11	H31	1.090479
C11	H30	1.088893
C11	H32	1.086169
C12	H33	1.091491
C12	H35	1.090783
C12	H34	1.087296
C13	H37	1.091425
C13	H36	1.090324
C13	H38	1.085911
C14	C16	1.534827
C14	H39	1.091483
C14	H40	1.091101
C16	C17	1.502371
C16	H41	1.093121
C16	H42	1.092839
C17	C20	1.393190
C17	C21	1.390183
C18	C22	1.359930
C18	H43	1.076037
C19	H44	1.077866
C20	C23	1.383962
C20	H45	1.084145
C21	C24	1.388056
C21	H46	1.083737
C22	H47	1.078204
C23	C25	1.387447
C23	H48	1.081401
C24	C25	1.383718
C24	H49	1.081107

Total SCF energy

	Value	Units
Total Energy	-1513.48967181	Eh
Nuclear Repulsion	2521.44835168	Eh
Electronic Energy	-4034.93802350	Eh
One Electron Energy	-7079.96452698	Eh
Two Electron Energy	3045.02650348	Eh
Potential Energy	-3021.68393707	Eh
Kinetic Energy	1508.19426526	Eh
Virial Ratio	2.00351109
Dispersion correction	-0.033242691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.98828	-26.79335	1.19493
y	11.03774	-9.60191	1.43583
z	-9.04104	8.96194	-0.07910
μ [Debye]			4.75236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.48967181	Eh
Final Single Point Energy	-1513.5229145
Nuclear Repulsion	2521.44835168	Eh
Dispersion correction	-0.033242691	Eh

Report data

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