propiconazole_RS_CONF8_gas

Title:	propiconazole_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207000
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF8_gas
Cl	1.467094	1.712518	2.067548
Cl	4.739449	-0.260261	-1.642065
O	-1.633118	-0.911508	0.108421
O	-0.907271	-0.063356	2.031806
N	-1.410052	1.714936	-1.107241
N	-0.448146	2.489103	-1.619088
N	-1.704994	1.616649	-3.257602
C	-0.839939	0.107949	0.654658
C	-1.721368	-1.983321	1.041199
C	-0.918844	-1.456691	2.239618
C	-3.180952	-2.276226	1.343709
C	-1.476932	1.455811	0.304409
C	0.586811	0.007620	0.119581
C	-3.376481	-3.557366	2.145025
C	1.659689	0.695724	0.682620
C	0.843585	-0.750633	-1.017814
C	-4.842584	-3.840186	2.438554
C	2.936782	0.613087	0.150117
C	2.107757	-0.844360	-1.572372
C	-2.146924	1.195374	-2.101254
C	3.151584	-0.159902	-0.976745
C	-0.664461	2.402872	-2.907619
H	-1.245559	-2.874350	0.614514
H	-1.389094	-1.659172	3.202337
H	0.097892	-1.865224	2.257739
H	-3.725027	-2.357257	0.398187
H	-3.615570	-1.426446	1.881112
H	-0.961764	2.266446	0.814337
H	-2.517789	1.447251	0.631265
H	-2.825569	-3.502053	3.089271
H	-2.945216	-4.399603	1.595560
H	0.028639	-1.277684	-1.492735
H	-4.964109	-4.762089	3.006519
H	-5.293493	-3.033755	3.018469
H	-5.417907	-3.942689	1.517409
H	3.751399	1.155162	0.608395
H	2.274166	-1.438207	-2.459714
H	-2.979493	0.530572	-1.934253
H	-0.052988	2.930173	-3.622576

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	C15	1.728869
Cl2	C21	1.724540
O3	C9	1.423603
O3	C8	1.402427
O4	C10	1.408795
O4	C8	1.389394
N5	C12	1.436793
N5	C20	1.342009
N5	N6	1.336632
N6	C22	1.309404
N7	C22	1.350312
N7	C20	1.307637
C8	C12	1.531394
C8	C13	1.527085
C9	C10	1.535445
C9	C11	1.519109
C9	H23	1.096534
C10	H25	1.095892
C10	H24	1.090395
C11	C14	1.523699
C11	H27	1.095363
C11	H26	1.093890
C12	H29	1.091005
C12	H28	1.087453
C13	C15	1.393401
C13	C16	1.390880
C14	C17	1.521711
C14	H30	1.094607
C14	H31	1.094196
C15	C18	1.386129
C16	C19	1.383637
C16	H32	1.080495
C17	H35	1.090876
C17	H34	1.090849
C17	H33	1.089614
C18	C21	1.383282
C18	H36	1.080493
C19	C21	1.383051
C19	H37	1.080612
C20	H38	1.078435
C22	H39	1.078475

Total SCF energy

	Value	Units
Total Energy	-1817.01834808	Eh
Nuclear Repulsion	2174.76833644	Eh
Electronic Energy	-3991.78668452	Eh
One Electron Energy	-6814.83860529	Eh
Two Electron Energy	2823.05192078	Eh
Potential Energy	-3628.93986252	Eh
Kinetic Energy	1811.92151444	Eh
Virial Ratio	2.00281294
Dispersion correction	-0.022056467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.31232	37.50682	-0.80550
y	-24.34212	22.95624	-1.38588
z	11.38055	-10.25038	1.13017
μ [Debye]			4.98528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01834808	Eh
Final Single Point Energy	-1817.04040455
Nuclear Repulsion	2174.76833644	Eh
Dispersion correction	-0.022056467	Eh

Report data

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