penconazole_CONF7_gas

Title:	penconazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207521
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF7_gas
Cl	-0.317923	-0.379275	2.147299
Cl	4.104709	1.670546	-0.027238
N	-1.159354	-2.156550	-0.805489
N	-1.787618	-2.896751	0.111444
N	0.341971	-3.563633	-0.106390
C	-1.733273	0.236548	-0.564010
C	-2.589985	1.342961	-1.187048
C	-1.817000	-1.033001	-1.420541
C	-0.287720	0.628294	-0.379498
C	-2.562091	2.668324	-0.431964
C	0.433727	0.372457	0.784193
C	0.414291	1.215698	-1.431068
C	-3.029684	2.564053	1.013027
C	1.779786	0.691307	0.903585
C	1.754866	1.541876	-1.344726
C	0.114501	-2.560718	-0.914945
C	2.432135	1.275429	-0.165500
C	-0.851896	-3.727826	0.500187
H	-2.163567	-0.014167	0.406612
H	-2.294570	1.512720	-2.227856
H	-3.621620	0.978919	-1.231365
H	-1.364154	-0.864490	-2.399923
H	-2.858719	-1.310192	-1.582046
H	-1.554621	3.091406	-0.460509
H	-3.199102	3.376376	-0.967952
H	-0.106013	1.429940	-2.356704
H	-3.080897	3.549097	1.476426
H	-2.357249	1.958913	1.622072
H	-4.024411	2.119143	1.078279
H	2.309514	0.476323	1.820470
H	2.265910	1.997852	-2.180780
H	0.822576	-2.102865	-1.589131
H	-1.038231	-4.485266	1.245151

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	1.728623
Cl2	C17	1.724163
N3	C8	1.439844
N3	C16	1.340910
N3	N4	1.335432
N4	C18	1.310489
N5	C18	1.349153
N5	C16	1.308183
C6	C8	1.533757
C6	C7	1.531758
C6	C9	1.509017
C6	H19	1.090925
C7	C10	1.525620
C7	H20	1.095157
C7	H21	1.094880
C8	H22	1.092087
C8	H23	1.089999
C9	C12	1.394153
C9	C11	1.392880
C10	C13	1.522339
C10	H24	1.093073
C10	H25	1.092888
C11	C14	1.388450
C12	C15	1.382385
C12	H26	1.083244
C13	H29	1.091643
C13	H28	1.090550
C13	H27	1.089804
C14	C17	1.381919
C14	H30	1.080513
C15	C17	1.385735
C15	H31	1.080771
C16	H32	1.079595
C18	H33	1.078614

Total SCF energy

	Value	Units
Total Energy	-1589.14211824	Eh
Nuclear Repulsion	1598.07232854	Eh
Electronic Energy	-3187.21444677	Eh
One Electron Energy	-5352.96963004	Eh
Two Electron Energy	2165.75518326	Eh
Potential Energy	-3174.03353132	Eh
Kinetic Energy	1584.89141308	Eh
Virial Ratio	2.00268202
Dispersion correction	-0.018893194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.14407	25.47324	-0.67083
y	9.22772	-8.00154	1.22618
z	-9.77646	8.72593	-1.05054
μ [Debye]			4.44426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14211824	Eh
Final Single Point Energy	-1589.16101143
Nuclear Repulsion	1598.07232854	Eh
Dispersion correction	-0.018893194	Eh

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