penconazole_CONF52_gas

Title:	penconazole_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465682
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF52_gas
Cl	0.458380	0.303253	2.984086
Cl	3.889373	-1.894331	-0.466896
N	-2.364281	-0.667391	-0.141261
N	-1.577488	-1.747050	-0.226397
N	-2.980149	-1.844002	-1.884555
C	-1.082980	1.365069	0.548071
C	-1.506436	2.332350	-0.557372
C	-2.200368	0.362685	0.883358
C	0.206281	0.616048	0.294376
C	-0.532375	3.487840	-0.766950
C	0.943529	0.056143	1.341481
C	0.671666	0.374211	-0.997340
C	-1.000741	4.442984	-1.854451
C	2.075296	-0.715461	1.119436
C	1.798342	-0.389399	-1.247858
C	-3.205644	-0.759601	-1.162998
C	2.496234	-0.939307	-0.182377
C	-1.966586	-2.439011	-1.290859
H	-0.966763	1.954344	1.462880
H	-1.670441	1.810997	-1.507709
H	-2.480233	2.749660	-0.280829
H	-3.164798	0.862617	0.968410
H	-2.016711	-0.144609	1.830817
H	-0.419251	4.029482	0.176010
H	0.461560	3.108541	-1.014016
H	0.148649	0.799018	-1.844091
H	-1.083945	3.941949	-2.820032
H	-0.301842	5.268665	-1.976220
H	-1.975331	4.872151	-1.619424
H	2.628702	-1.123983	1.953724
H	2.136942	-0.547758	-2.262206
H	-3.976296	-0.026568	-1.347137
H	-1.496530	-3.360982	-1.597057
H	-0.790074	-1.881191	0.398445

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.730487
Cl2	C17	1.712851
N3	C8	1.462111
N3	C16	1.326778
N3	N4	1.338639
N4	C18	1.327888
N4	H34	1.014121
N5	C16	1.321899
N5	C18	1.316746
C6	H19	1.094361
C6	C8	1.538099
C6	C7	1.528709
C6	C9	1.512477
C7	H21	1.094945
C7	H20	1.096288
C7	C10	1.525737
C8	H22	1.089629
C8	H23	1.090301
C9	C12	1.394130
C9	C11	1.397661
C10	H24	1.093319
C10	H25	1.092161
C10	C13	1.521291
C11	C14	1.387650
C12	H26	1.082125
C12	C15	1.383929
C13	H27	1.091011
C13	H29	1.090526
C13	H28	1.088594
C14	H30	1.081289
C14	C17	1.386367
C15	C17	1.387336
C15	H31	1.081032
C16	H32	1.079421
C18	H33	1.079231

Total SCF energy

	Value	Units
Total Energy	-1589.50208072	Eh
Nuclear Repulsion	1600.45224498	Eh
Electronic Energy	-3189.95432570	Eh
One Electron Energy	-5336.86673633	Eh
Two Electron Energy	2146.91241064	Eh
Potential Energy	-3174.73414763	Eh
Kinetic Energy	1585.23206691	Eh
Virial Ratio	2.00269362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01943	17.32710	-2.69233
y	23.04265	-23.78481	-0.74216
z	-12.35340	12.07569	-0.27771
μ [Debye]			7.13361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50208072	Eh
Dispersion correction	-0.01895773	Eh
Final Single Point Energy	-1589.52103845	Eh
Nuclear Repulsion	1600.45224498	Eh

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