penconazole_CONF8_water

Title:	penconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207458
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_CONF8_water
Cl	-0.372811	-0.187418	2.378333
Cl	3.958287	1.498461	-0.247805
N	-1.139373	-2.176049	-0.748332
N	-0.002711	-2.399314	-1.412563
N	-0.057233	-3.612346	0.474527
C	-1.921953	0.135896	-0.320668
C	-2.846698	1.213433	-0.894522
C	-2.072793	-1.146996	-1.151790
C	-0.464723	0.522105	-0.254671
C	-3.121830	2.396568	0.028633
C	0.318767	0.369084	0.885477
C	0.183986	0.986498	-1.397048
C	-1.934665	3.307787	0.308295
C	1.674583	0.665947	0.904215
C	1.531515	1.294267	-1.415939
C	-1.148914	-2.892730	0.374633
C	2.268360	1.127388	-0.255014
C	0.604647	-3.265445	-0.644394
H	-2.278477	-0.089793	0.686387
H	-2.464973	1.571900	-1.855005
H	-3.803748	0.733581	-1.118864
H	-1.901981	-0.953565	-2.209759
H	-3.085665	-1.534810	-1.047914
H	-3.918000	2.990351	-0.427031
H	-3.529659	2.026066	0.973789
H	-0.379917	1.110440	-2.312910
H	-1.462836	3.643905	-0.616943
H	-1.167058	2.821461	0.909768
H	-2.255584	4.196091	0.854225
H	2.251317	0.538234	1.809472
H	1.996814	1.653843	-2.322889
H	-1.968890	-2.876134	1.074806
H	1.568094	-3.672597	-0.908315

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	1.736834
Cl2	C17	1.730202
N3	C8	1.446721
N3	N4	1.335309
N3	C16	1.332206
N4	C18	1.307345
N5	C18	1.345515
N5	C16	1.311333
C6	C8	1.536011
C6	C7	1.531518
C6	C9	1.508984
C6	H19	1.091881
C7	C10	1.525687
C7	H20	1.093956
C7	H21	1.093861
C8	H23	1.089541
C8	H22	1.088986
C9	C12	1.393381
C9	C11	1.391837
C10	C13	1.522462
C10	H25	1.094037
C10	H24	1.092746
C11	C14	1.388062
C12	C15	1.382358
C12	H26	1.082659
C13	H27	1.091633
C13	H29	1.090923
C13	H28	1.089726
C14	C17	1.381778
C14	H30	1.080936
C15	C17	1.385112
C15	H31	1.080905
C16	H32	1.078368
C18	H33	1.078729

Solvation input


CPCM Dielectric	-0.02542893Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.15363812	Eh
Nuclear Repulsion	1609.28014273	Eh
Electronic Energy	-3198.43378085	Eh
One Electron Energy	-5375.81161665	Eh
Two Electron Energy	2177.37783580	Eh
Potential Energy	-3174.08103626	Eh
Kinetic Energy	1584.92739813	Eh
Virial Ratio	2.00266652
Dispersion correction	-0.019418104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.01550	23.77608	-2.23942
y	9.57564	-8.41872	1.15692
z	-8.94999	8.10806	-0.84193
μ [Debye]			6.75484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15363812	Eh
Final Single Point Energy	-1589.17305623
CPCM Dielectric	-0.02542893	Eh
Nuclear Repulsion	1609.28014273	Eh
Dispersion correction	-0.019418104	Eh

Report data

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