penconazole_CONF1_gas

Title:	penconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465706
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_CONF1_gas
Cl	-0.404317	-0.694405	2.273004
Cl	4.321764	-0.039265	-0.116444
N	-1.862981	-1.447021	-0.852322
N	-0.936087	-2.012223	-1.638689
N	-1.478960	-3.347894	-0.008493
C	-1.634547	0.906120	-0.105315
C	-2.045501	2.336804	-0.465853
C	-2.296797	-0.068441	-1.085983
C	-0.141863	0.677993	-0.075595
C	-1.494133	3.379362	0.499509
C	0.497511	-0.032332	0.936725
C	0.664117	1.144592	-1.112082
C	-2.005880	4.777233	0.186769
C	1.865265	-0.258365	0.939890
C	2.029109	0.932773	-1.142559
C	-2.194652	-2.236692	0.141724
C	2.627470	0.229908	-0.107464
C	-0.708122	-3.171713	-1.117088
H	-2.039389	0.708265	0.890370
H	-1.741953	2.579543	-1.489150
H	-3.139313	2.389271	-0.463073
H	-2.025475	0.151624	-2.116897
H	-3.383899	-0.035770	-1.007630
H	-1.769486	3.106226	1.522261
H	-0.402277	3.371603	0.468131
H	0.215560	1.703220	-1.924092
H	-3.092489	4.832799	0.262669
H	-1.728963	5.088476	-0.821346
H	-1.591960	5.508939	0.878736
H	2.330728	-0.797071	1.753147
H	2.624830	1.315998	-1.958894
H	-2.908825	-2.030350	0.921356
H	-0.014341	-3.901660	-1.499961
H	-1.499737	-4.154645	0.599587

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	1.742778
Cl2	C17	1.715566
N3	C16	1.312141
N3	C8	1.463993
N3	N4	1.340507
N4	C18	1.291686
N5	C18	1.361695
N5	C16	1.330244
N5	H34	1.010465
C6	C7	1.531577
C6	C8	1.532989
C6	H19	1.092901
C6	C9	1.510308
C7	C10	1.524092
C7	H20	1.094623
C7	H21	1.095073
C8	H22	1.088498
C8	H23	1.090412
C9	C11	1.392175
C9	C12	1.393422
C10	H25	1.092334
C10	C13	1.521097
C10	H24	1.093821
C11	C14	1.386309
C12	C15	1.381665
C12	H26	1.082880
C13	H27	1.090673
C13	H29	1.088826
C13	H28	1.090803
C14	H30	1.080855
C14	C17	1.384311
C15	H31	1.080809
C15	C17	1.386895
C16	H32	1.077240
C18	H33	1.077379

Total SCF energy

	Value	Units
Total Energy	-1589.51676209	Eh
Nuclear Repulsion	1609.44095631	Eh
Electronic Energy	-3198.95771840	Eh
One Electron Energy	-5356.38954371	Eh
Two Electron Energy	2157.43182531	Eh
Potential Energy	-3174.77446501	Eh
Kinetic Energy	1585.25770292	Eh
Virial Ratio	2.00268667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.22451	21.16109	-3.06341
y	19.46481	-22.63533	-3.17053
z	-6.96328	6.48326	-0.48002
μ [Debye]			11.27228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51676209	Eh
Dispersion correction	-0.01864664	Eh
Final Single Point Energy	-1589.53540872	Eh
Nuclear Repulsion	1609.44095631	Eh

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