penconazole_CONF23_gas

Title:	penconazole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435325
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF23_gas
Cl	0.015156	-0.367338	2.144720
Cl	4.514131	1.261222	-0.218723
N	-1.350253	-1.781990	-0.674830
N	-2.067845	-2.427880	0.247337
N	-0.105102	-3.459993	-0.079334
C	-1.493663	0.670979	-0.374277
C	-2.202323	1.927398	-0.893555
C	-1.829133	-0.549002	-1.242663
C	0.004983	0.839523	-0.294501
C	-3.727228	1.896954	-0.784989
C	0.764985	0.390710	0.785137
C	0.707263	1.413347	-1.353249
C	-4.250041	1.668200	0.626890
C	2.146842	0.518361	0.818776
C	2.083279	1.551431	-1.350193
C	-0.176830	-2.406200	-0.850952
C	2.797622	1.101128	-0.252394
C	-1.284772	-3.426875	0.573626
H	-1.871888	0.464579	0.628195
H	-1.825995	2.785507	-0.330022
H	-1.933287	2.111656	-1.938301
H	-1.394958	-0.435068	-2.238339
H	-2.906471	-0.652035	-1.363619
H	-4.102156	2.853270	-1.157322
H	-4.146579	1.142740	-1.456520
H	0.161684	1.769218	-2.217845
H	-5.331570	1.795769	0.665936
H	-3.810184	2.375991	1.331694
H	-4.034304	0.663014	0.990300
H	2.704397	0.158851	1.671662
H	2.592913	2.004475	-2.188707
H	0.576349	-2.064090	-1.544595
H	-1.577066	-4.163100	1.305714

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	C11	1.727815
Cl2	C17	1.724287
N3	C16	1.340738
N3	N4	1.335105
N3	C8	1.439451
N4	C18	1.310595
N5	C18	1.348731
N5	C16	1.308059
C6	C8	1.534597
C6	H19	1.091149
C6	C7	1.533114
C6	C9	1.510202
C7	C10	1.529068
C7	H21	1.094452
C7	H20	1.093409
C8	H22	1.092181
C8	H23	1.088992
C9	C12	1.394065
C9	C11	1.394509
C10	C13	1.522847
C10	H24	1.092586
C10	H25	1.093457
C11	C14	1.388148
C12	C15	1.382930
C12	H26	1.082510
C13	H28	1.091417
C13	H27	1.089726
C13	H29	1.090417
C14	C17	1.382222
C14	H30	1.080523
C15	C17	1.384999
C15	H31	1.080778
C16	H32	1.079564
C18	H33	1.078618

Total SCF energy

	Value	Units
Total Energy	-1589.14068380	Eh
Nuclear Repulsion	1583.15014266	Eh
Electronic Energy	-3172.29082646	Eh
One Electron Energy	-5323.15979203	Eh
Two Electron Energy	2150.86896557	Eh
Potential Energy	-3174.02991167	Eh
Kinetic Energy	1584.88922787	Eh
Virial Ratio	2.00268249
Dispersion correction	-0.018165210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.59697	30.97237	-0.62460
y	8.80532	-7.47937	1.32595
z	-9.86940	8.87653	-0.99287
μ [Debye]			4.49982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1406838	Eh
Final Single Point Energy	-1589.15884901
Nuclear Repulsion	1583.15014266	Eh
Dispersion correction	-0.018165210	Eh

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