oxpoconazole_CONF164_gas

Title:	oxpoconazole_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212389
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_CONF164_gas
Cl	-5.626379	3.977179	1.342505
O	1.108703	1.135764	0.550038
O	1.256101	-2.898912	1.367149
N	1.790865	-0.987928	0.257661
N	2.655403	-3.073068	-0.405306
N	4.119004	-4.604470	-1.016565
C	0.822270	-0.156019	1.026925
C	2.810242	-0.129932	-0.397015
C	2.485430	1.191411	0.313042
C	-0.631190	-0.501838	0.711727
C	1.062429	-0.205999	2.537956
C	4.249282	-0.539956	-0.108641
C	2.592705	0.042296	-1.899593
C	-1.048911	-0.520088	-0.755925
C	1.843293	-2.317938	0.488234
C	-1.295682	0.839303	-1.424366
C	-2.369435	1.642445	-0.745902
C	2.529853	-3.212676	-1.767387
C	3.610823	-3.962127	-0.010931
C	-3.713061	1.401401	-1.018056
C	-2.058533	2.623056	0.191445
C	3.444993	-4.157547	-2.116791
C	-4.719330	2.110677	-0.382969
C	-3.051873	3.343425	0.837233
C	-4.379959	3.081754	0.545319
H	3.060030	1.286654	1.244287
H	2.704405	2.060607	-0.307573
H	-1.261529	0.194708	1.271781
H	-0.830804	-1.483052	1.143260
H	0.476322	0.583808	3.008227
H	2.110272	-0.044408	2.793689
H	0.761141	-1.156870	2.965092
H	4.398794	-0.769466	0.947200
H	4.911533	0.290474	-0.360652
H	4.574465	-1.394339	-0.699031
H	1.562914	0.314244	-2.128997
H	3.237965	0.840207	-2.270250
H	2.849711	-0.853776	-2.457665
H	-0.316883	-1.079068	-1.346180
H	-1.974463	-1.097958	-0.821974
H	-1.588359	0.655043	-2.461503
H	-0.375058	1.419738	-1.463745
H	1.780437	-2.690327	-2.334573
H	3.892993	-4.072764	1.024425
H	-3.984103	0.647528	-1.748262
H	-1.021120	2.825581	0.426427
H	3.643056	-4.550357	-3.101183
H	-5.757895	1.914333	-0.610962
H	-2.793942	4.104634	1.560677

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	1.729409
O2	C7	1.406474
O2	C9	1.398085
O3	C15	1.206158
N4	C7	1.490643
N4	C8	1.484550
N4	C15	1.350866
N5	C15	1.424134
N5	C18	1.374961
N5	C19	1.363373
N6	C22	1.365477
N6	C19	1.296978
C7	C11	1.530813
C7	C10	1.526921
C8	C9	1.534807
C8	C13	1.527981
C8	C12	1.523849
C9	H26	1.098387
C9	H27	1.090236
C10	C14	1.526049
C10	H28	1.093693
C10	H29	1.090343
C11	H31	1.090636
C11	H30	1.090170
C11	H32	1.085069
C12	H34	1.091650
C12	H33	1.090793
C12	H35	1.088244
C13	H37	1.091059
C13	H36	1.089519
C13	H38	1.086481
C14	C16	1.534814
C14	H39	1.093949
C14	H40	1.093134
C16	C17	1.502763
C16	H41	1.093282
C16	H42	1.089038
C17	C20	1.391941
C17	C21	1.391717
C18	C22	1.361009
C18	H43	1.075255
C19	H44	1.078806
C20	C23	1.385274
C20	H45	1.083969
C21	C24	1.386614
C21	H46	1.082801
C22	H47	1.078219
C23	C25	1.385598
C23	H48	1.081272
C24	C25	1.384737
C24	H49	1.081360

Total SCF energy

	Value	Units
Total Energy	-1513.49114441	Eh
Nuclear Repulsion	2412.65170858	Eh
Electronic Energy	-3926.14285299	Eh
One Electron Energy	-6861.85837756	Eh
Two Electron Energy	2935.71552457	Eh
Potential Energy	-3021.68851048	Eh
Kinetic Energy	1508.19736607	Eh
Virial Ratio	2.00351000
Dispersion correction	-0.030432629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17327	-25.47823	0.69504
y	-7.11765	8.27876	1.16111
z	-7.64808	7.04345	-0.60463
μ [Debye]			3.76738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49114441	Eh
Final Single Point Energy	-1513.52157704
Nuclear Repulsion	2412.65170858	Eh
Dispersion correction	-0.030432629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License