penconazole_CONF58_water

Title:	penconazole_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466731
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_CONF58_water
Cl	-0.531589	0.962343	-2.779254
Cl	-3.997036	-1.633295	0.356463
N	2.443856	-0.755681	0.175006
N	1.713220	-1.868886	0.062882
N	2.894946	-2.053805	1.879475
C	1.206700	1.366180	-0.261321
C	1.632174	2.170726	0.967769
C	2.298443	0.387794	-0.715605
C	-0.115855	0.652588	-0.109967
C	0.636500	3.250853	1.381676
C	-0.957444	0.404749	-1.193746
C	-0.520830	0.143109	1.123228
C	0.300814	4.238730	0.272987
C	-2.149403	-0.293194	-1.068128
C	-1.701242	-0.560787	1.283862
C	3.144149	-0.895203	1.289160
C	-2.510868	-0.767737	0.180051
C	2.001024	-2.635439	1.097631
H	1.133789	2.068013	-1.095146
H	1.827077	1.517685	1.822889
H	2.589043	2.642266	0.727436
H	3.267075	0.883102	-0.745423
H	2.097087	-0.004818	-1.711576
H	-0.284473	2.794510	1.752490
H	1.064317	3.790875	2.229225
H	0.104523	0.292475	1.993946
H	-0.308630	5.058162	0.654668
H	-0.261596	3.773376	-0.538370
H	1.204413	4.673996	-0.158394
H	-2.781123	-0.461354	-1.929227
H	-1.979674	-0.938928	2.257499
H	3.834878	-0.140260	1.628434
H	1.549277	-3.603162	1.242881
H	1.065638	-2.017113	-0.706794

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	1.733811
Cl2	C17	1.728875
N3	C8	1.456663
N3	N4	1.336273
N3	C16	1.323335
N4	H34	1.016728
N4	C18	1.319523
N5	C16	1.323984
N5	C18	1.322375
C6	C8	1.534769
C6	H19	1.092314
C6	C7	1.529374
C6	C9	1.510388
C7	H20	1.093472
C7	H21	1.093484
C7	C10	1.526224
C8	H22	1.088332
C8	H23	1.089333
C9	C11	1.394372
C9	C12	1.394397
C10	H25	1.092241
C10	H24	1.092677
C10	C13	1.522425
C11	C14	1.386965
C12	C15	1.383707
C12	H26	1.082371
C13	H27	1.090216
C13	H28	1.091403
C13	H29	1.091805
C14	C17	1.383401
C14	H30	1.081129
C15	H31	1.080964
C15	C17	1.384457
C16	H32	1.078032
C18	H33	1.077804

Solvation input


CPCM Dielectric	-0.11778414Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1589.59872050	Eh
Nuclear Repulsion	1610.72982896	Eh
Electronic Energy	-3200.32854946	Eh
One Electron Energy	-5356.40082892	Eh
Two Electron Energy	2156.07227946	Eh
Potential Energy	-3174.81714191	Eh
Kinetic Energy	1585.21842140	Eh
Virial Ratio	2.00276321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.72650	-15.64958	4.07692
y	19.04642	-20.56853	-1.52211
z	10.13107	-10.08362	0.04745
μ [Debye]			11.06203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.5987205	Eh
Dispersion correction	-0.01975884	Eh
Final Single Point Energy	-1589.61847935	Eh
CPCM Dielectric	-0.11778414	Eh
Nuclear Repulsion	1610.72982896	Eh

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