propiconazole_RR_CONF2_gas

Title:	propiconazole_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434901
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF2_gas
Cl	-0.771666	-0.723023	2.232028
Cl	2.017798	-4.068884	-0.827640
O	-1.761428	1.377786	0.373863
O	-0.473479	2.077836	-1.294335
N	1.774879	2.242589	0.569500
N	2.631091	1.403682	1.160896
N	3.666499	2.573646	-0.446884
C	-0.442658	1.402989	-0.069667
C	-2.616127	1.326636	-0.758827
C	-1.688154	1.726733	-1.921576
C	-3.255781	-0.037355	-0.948513
C	0.380367	2.239477	0.914701
C	0.147438	0.003598	-0.239565
C	-4.157314	-0.463914	0.201865
C	0.046042	-0.989875	0.731971
C	0.876847	-0.300767	-1.384004
C	-4.763859	-1.840725	-0.024964
C	0.613179	-2.242030	0.555739
C	1.455938	-1.541716	-1.582974
C	2.408843	2.928121	-0.394217
C	1.312367	-2.511152	-0.607154
C	3.750497	1.637968	0.523076
H	-3.398813	2.076021	-0.600374
H	-1.549058	0.894187	-2.621929
H	-2.050061	2.588767	-2.482643
H	-2.474394	-0.787753	-1.109476
H	-3.839869	-0.004317	-1.875891
H	0.288792	1.837945	1.921022
H	-0.004513	3.260392	0.914532
H	-4.955807	0.273075	0.332576
H	-3.584692	-0.464654	1.130748
H	1.006405	0.456855	-2.144022
H	-5.358245	-1.871471	-0.939813
H	-3.987835	-2.602694	-0.112028
H	-5.415003	-2.129233	0.799905
H	0.516613	-2.994095	1.325557
H	2.016641	-1.746459	-2.483733
H	1.920656	3.662332	-1.015632
H	4.663464	1.118828	0.768453

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	1.729170
Cl2	C21	1.724174
O3	C9	1.419899
O3	C8	1.391585
O4	C10	1.411432
O4	C8	1.398635
N5	N6	1.336642
N5	C12	1.436606
N5	C20	1.341870
N6	C22	1.309494
N7	C22	1.350323
N7	C20	1.307717
C8	C12	1.531686
C8	C13	1.528193
C9	H23	1.095118
C9	C10	1.540518
C9	C11	1.518423
C10	H24	1.096802
C10	H25	1.090356
C11	H27	1.096485
C11	H26	1.095250
C11	C14	1.522525
C12	H29	1.091055
C12	H28	1.087334
C13	C15	1.393252
C13	C16	1.390833
C14	C17	1.521498
C14	H31	1.091201
C14	H30	1.094454
C15	C18	1.385855
C16	H32	1.080927
C16	C19	1.383795
C17	H35	1.089786
C17	H33	1.091416
C17	H34	1.091050
C18	C21	1.383333
C18	H36	1.080531
C19	C21	1.382984
C19	H37	1.080590
C20	H38	1.078679
C22	H39	1.078529

Total SCF energy

	Value	Units
Total Energy	-1817.01842814	Eh
Nuclear Repulsion	2226.38975873	Eh
Electronic Energy	-4043.40818687	Eh
One Electron Energy	-6918.14859691	Eh
Two Electron Energy	2874.74041004	Eh
Potential Energy	-3628.94111450	Eh
Kinetic Energy	1811.92268637	Eh
Virial Ratio	2.00281234
Dispersion correction	-0.023752054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.17341	25.56379	-1.60962
y	10.16808	-9.83578	0.33230
z	-8.98185	8.26813	-0.71373
μ [Debye]			4.55450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01842814	Eh
Final Single Point Energy	-1817.04218019
Nuclear Repulsion	2226.38975873	Eh
Dispersion correction	-0.023752054	Eh

Report data

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