oxpoconazole_CONF38_gas

Title:	oxpoconazole_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212285
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_CONF38_gas
Cl	-3.739667	2.674981	-3.288571
O	1.711955	1.328324	0.328598
O	2.526303	-2.756522	-1.069905
N	1.648697	-0.858339	-0.182072
N	1.862863	-2.818636	1.100246
N	0.858741	-3.929984	2.719537
C	1.462590	0.096169	0.953284
C	1.658483	-0.123326	-1.468384
C	1.197463	1.249450	-0.973720
C	0.017321	0.056231	1.478337
C	2.484873	-0.047103	2.067299
C	3.063185	-0.003020	-2.062357
C	0.673616	-0.705656	-2.471707
C	-0.382757	1.273776	2.309717
C	2.051232	-2.144576	-0.146047
C	-1.901715	1.489989	2.321685
C	-2.427710	1.800240	0.947492
C	2.848940	-3.475404	1.793778
C	0.682219	-3.155171	1.693751
C	-2.146090	3.024461	0.345279
C	-3.142421	0.862683	0.209943
C	2.207786	-4.127472	2.801541
C	-2.548607	3.303686	-0.949784
C	-3.551224	1.121322	-1.090545
C	-3.246038	2.342738	-1.666122
H	1.615428	2.064650	-1.564566
H	0.103035	1.344852	-0.991991
H	-0.122731	-0.840884	2.080628
H	-0.656385	-0.045556	0.623779
H	2.285083	-0.901152	2.709132
H	2.451825	0.847183	2.689771
H	3.494274	-0.133993	1.665315
H	3.464498	-0.966155	-2.362820
H	3.750555	0.455179	-1.350338
H	3.026662	0.634843	-2.947088
H	-0.316900	-0.818082	-2.028457
H	0.578411	-0.032087	-3.325115
H	0.999047	-1.672831	-2.848352
H	-0.031077	1.160757	3.338168
H	0.094899	2.173759	1.918490
H	-2.138008	2.310569	3.003553
H	-2.402757	0.604791	2.721855
H	3.886517	-3.406269	1.516907
H	-0.269190	-2.837505	1.297756
H	-1.596082	3.778402	0.896215
H	-3.385790	-0.095131	0.654385
H	2.644558	-4.733706	3.578693
H	-2.322629	4.260447	-1.400217
H	-4.103116	0.378181	-1.649500

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	1.728119
O2	C7	1.403788
O2	C9	1.402482
O3	C15	1.205688
N4	C7	1.494910
N4	C8	1.481532
N4	C15	1.348235
N5	C15	1.429366
N5	C18	1.372836
N5	C19	1.363607
N6	C22	1.365887
N6	C19	1.297587
C7	C10	1.538206
C7	C11	1.518756
C8	C9	1.530276
C8	C12	1.529858
C8	C13	1.521752
C9	H27	1.098730
C9	H26	1.090112
C10	C14	1.527636
C10	H29	1.092936
C10	H28	1.089580
C11	H31	1.090097
C11	H32	1.089969
C11	H30	1.086860
C12	H35	1.091308
C12	H34	1.090594
C12	H33	1.085799
C13	H37	1.091359
C13	H36	1.090978
C13	H38	1.087747
C14	C16	1.534316
C14	H39	1.092778
C14	H40	1.091413
C16	C17	1.503773
C16	H42	1.093048
C16	H41	1.092763
C17	C20	1.393086
C17	C21	1.390613
C18	C22	1.360830
C18	H43	1.076106
C19	H44	1.078380
C20	C23	1.384621
C20	H45	1.083728
C21	C24	1.387546
C21	H46	1.083589
C22	H47	1.078079
C23	C25	1.386712
C23	H48	1.081364
C24	C25	1.384299
C24	H49	1.081330

Total SCF energy

	Value	Units
Total Energy	-1513.49215498	Eh
Nuclear Repulsion	2468.02596463	Eh
Electronic Energy	-3981.51811961	Eh
One Electron Energy	-6972.60768440	Eh
Two Electron Energy	2991.08956479	Eh
Potential Energy	-3021.68892136	Eh
Kinetic Energy	1508.19676638	Eh
Virial Ratio	2.00351107
Dispersion correction	-0.030786215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73221	-15.64069	0.09153
y	-0.52279	1.95230	1.42951
z	11.90703	-11.65562	0.25141
μ [Debye]			3.69662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49215498	Eh
Final Single Point Energy	-1513.5229412
Nuclear Repulsion	2468.02596463	Eh
Dispersion correction	-0.030786215	Eh

Report data

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