iprodione_CONF2_octanol

Title:	iprodione_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397469
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
iprodione_CONF2_octanol
Cl	-4.752645	-1.461399	1.580864
Cl	-3.516065	2.978120	-1.164927
O	1.032713	1.095356	0.579735
O	-0.545328	-2.715914	-1.338485
O	4.303950	-1.310165	-0.452533
N	2.131027	-0.756606	-0.277244
N	-0.083450	-0.703100	-0.329570
N	3.791281	0.721181	0.429496
C	1.736491	-2.008486	-0.888176
C	1.049769	0.008551	0.053778
C	0.237759	-1.912919	-0.907773
C	5.150993	1.192775	0.690822
C	3.498786	-0.464922	-0.101727
C	-1.399513	-0.222352	-0.149438
C	5.993264	1.309446	-0.572979
C	5.849247	0.387394	1.778550
C	-1.758957	0.999606	-0.698009
C	-2.307451	-0.992185	0.562710
C	-3.598925	-0.515275	0.711653
C	-3.053373	1.450767	-0.506457
C	-3.991050	0.707175	0.191239
H	2.050601	-2.873840	-0.301718
H	2.121439	-2.116113	-1.903380
H	5.000923	2.202711	1.075399
H	3.032311	1.332103	0.692819
H	6.913649	1.849661	-0.347185
H	6.273687	0.338744	-0.979014
H	5.466525	1.867160	-1.348261
H	5.246140	0.345880	2.686268
H	6.798941	0.859639	2.033667
H	6.063389	-0.633182	1.462649
H	-1.049775	1.581730	-1.269926
H	-2.010546	-1.935506	0.999949
H	-5.000698	1.070136	0.324390

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	C19	1.726774
Cl2	C20	1.726405
O3	C10	1.207504
O4	C11	1.201474
O5	C13	1.218930
N6	C13	1.409486
N6	C9	1.447791
N6	C10	1.365342
N7	C14	1.412653
N7	C11	1.378824
N7	C10	1.391973
N8	C12	1.462706
N8	H25	1.009257
N8	C13	1.332138
C9	H22	1.091529
C9	C11	1.501904
C9	H23	1.091058
C12	H24	1.091051
C12	C15	1.523229
C12	C16	1.522941
C14	C17	1.386835
C14	C18	1.387137
C15	H26	1.090836
C15	H28	1.090670
C15	H27	1.088928
C16	H31	1.089599
C16	H29	1.090602
C16	H30	1.090880
C17	H32	1.081155
C17	C20	1.384107
C18	C19	1.384750
C18	H33	1.081289
C19	C21	1.385271
C20	C21	1.385261
C21	H34	1.081138

Solvation input


CPCM Dielectric	-0.03126594Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1813.76103534	Eh
Nuclear Repulsion	1898.03462320	Eh
Electronic Energy	-3711.79565854	Eh
One Electron Energy	-6259.36504922	Eh
Two Electron Energy	2547.56939068	Eh
Potential Energy	-3622.49336015	Eh
Kinetic Energy	1808.73232481	Eh
Virial Ratio	2.00278024
Dispersion correction	-0.016552523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.70967	-48.96085	0.74882
y	1.57324	-0.57185	1.00140
z	2.41306	-1.93840	0.47466
μ [Debye]			3.39958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1813.76103534	Eh
Final Single Point Energy	-1813.77758786
CPCM Dielectric	-0.03126594	Eh
Nuclear Repulsion	1898.0346232	Eh
Dispersion correction	-0.016552523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License