penconazole_CONF1_gas

Title:	penconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435335
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_CONF1_gas
Cl	-0.267985	-0.143665	2.474671
Cl	4.064104	1.489453	-0.180144
N	-1.179703	-2.164175	-0.758085
N	-0.131009	-2.470071	-1.526924
N	-0.152099	-3.753489	0.310630
C	-1.821406	0.164364	-0.219890
C	-2.690896	1.329258	-0.698084
C	-2.056075	-1.071762	-1.097295
C	-0.353250	0.507978	-0.171347
C	-2.595603	2.559690	0.194897
C	0.423490	0.389139	0.977048
C	0.298379	0.937070	-1.325231
C	-3.508326	3.685789	-0.267309
C	1.778949	0.687322	0.986539
C	1.644815	1.244438	-1.348490
C	-1.171394	-2.934375	0.339507
C	2.380118	1.115853	-0.181343
C	0.453700	-3.427997	-0.850027
H	-2.152948	-0.085747	0.790108
H	-2.429276	1.600846	-1.726395
H	-3.732426	0.991818	-0.736520
H	-1.879555	-0.848718	-2.148729
H	-3.094347	-1.397363	-1.003991
H	-2.843979	2.279807	1.222712
H	-1.562414	2.914128	0.221086
H	-0.264775	1.029761	-2.245713
H	-4.554878	3.377214	-0.269486
H	-3.258948	4.007773	-1.279623
H	-3.424189	4.556221	0.382602
H	2.353650	0.582045	1.895411
H	2.119563	1.571888	-2.262373
H	-1.915404	-2.866649	1.118607
H	1.349402	-3.911459	-1.206496

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	1.733463
Cl2	C17	1.724931
N3	N4	1.335831
N3	C16	1.340890
N3	C8	1.440992
N4	C18	1.310609
N5	C16	1.307954
N5	C18	1.349097
C6	C7	1.530248
C6	H19	1.092049
C6	C8	1.533922
C6	C9	1.508612
C7	H20	1.095276
C7	H21	1.095503
C7	C10	1.523305
C8	H22	1.089230
C8	H23	1.092122
C9	C11	1.391495
C9	C12	1.392907
C10	H24	1.093814
C10	H25	1.092608
C10	C13	1.521446
C11	C14	1.387902
C12	C15	1.381270
C12	H26	1.083061
C13	H28	1.091166
C13	H27	1.091098
C13	H29	1.089548
C14	H30	1.080469
C14	C17	1.381663
C15	H31	1.080644
C15	C17	1.385437
C16	H32	1.079414
C18	H33	1.078465

Total SCF energy

	Value	Units
Total Energy	-1589.14143945	Eh
Nuclear Repulsion	1579.59637187	Eh
Electronic Energy	-3168.73781132	Eh
One Electron Energy	-5316.17044007	Eh
Two Electron Energy	2147.43262875	Eh
Potential Energy	-3174.03640364	Eh
Kinetic Energy	1584.89496419	Eh
Virial Ratio	2.00267934
Dispersion correction	-0.017956011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.90694	27.57374	-1.33320
y	10.83753	-9.83283	1.00470
z	-9.98811	9.56421	-0.42390
μ [Debye]			4.37789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14143945	Eh
Final Single Point Energy	-1589.15939546
Nuclear Repulsion	1579.59637187	Eh
Dispersion correction	-0.017956011	Eh

Report data

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