boscalid_CONF13_octanol

Title:	boscalid_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423278
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
boscalid_CONF13_octanol
Cl	-5.170459	-3.114467	-0.964243
Cl	2.917498	3.304399	-1.348669
O	-0.021424	2.158953	-1.956688
N	0.514070	0.184040	-1.017159
N	2.456828	3.845810	1.143784
C	0.459246	-1.696974	0.526750
C	1.153250	-0.632842	-0.060907
C	-0.932600	-2.027786	0.146382
C	1.102585	-2.452271	1.504735
C	2.470825	-0.374348	0.302489
C	-1.949853	-1.988219	1.096989
C	-1.251687	-2.419494	-1.152516
C	2.401406	-2.167471	1.895285
C	3.088472	-1.127758	1.286591
C	0.458807	1.534006	-1.030507
C	0.964633	2.244953	0.183632
C	-3.254348	-2.320491	0.763757
C	-2.550619	-2.753457	-1.501967
C	-3.543957	-2.698466	-0.537320
C	0.324067	2.108127	1.406772
C	2.030379	3.136434	0.131059
C	0.756313	2.857079	2.488797
C	1.826167	3.715266	2.306303
H	0.574193	-3.279383	1.962246
H	3.025706	0.412405	-0.191730
H	0.043063	-0.262973	-1.792039
H	-1.729775	-1.688414	2.113842
H	-0.478073	-2.495075	-1.907472
H	2.878402	-2.765203	2.660602
H	4.110716	-0.908071	1.564667
H	-4.031722	-2.280991	1.514771
H	-2.776588	-3.060577	-2.514079
H	-0.510832	1.426639	1.511963
H	0.276307	2.776945	3.453473
H	2.198542	4.318472	3.125085

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	1.732290
Cl2	C21	1.733432
O3	C15	1.216138
N4	C7	1.410768
N4	H26	1.010993
N4	C15	1.351163
N5	C23	1.328994
N5	C21	1.307932
C6	C7	1.399771
C6	C9	1.393131
C6	C8	1.480321
C7	C10	1.391000
C8	C11	1.392847
C8	C12	1.393696
C9	C13	1.385849
C9	H24	1.082880
C10	C14	1.384764
C10	H25	1.082186
C11	H27	1.082731
C11	C17	1.386779
C12	H28	1.083582
C12	C18	1.385955
C13	H29	1.081905
C13	C14	1.386929
C14	H30	1.081929
C15	C16	1.495138
C16	C21	1.390438
C16	C20	1.387486
C17	C19	1.385475
C17	H31	1.081616
C18	H32	1.081552
C18	C19	1.385745
C20	H33	1.082842
C20	C22	1.385115
C22	C23	1.383610
C22	H34	1.080475
C23	H35	1.083016

Solvation input


CPCM Dielectric	-0.03090908Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1798.38662796	Eh
Nuclear Repulsion	2044.32850590	Eh
Electronic Energy	-3842.71513386	Eh
One Electron Energy	-6525.89052846	Eh
Two Electron Energy	2683.17539459	Eh
Potential Energy	-3591.72371281	Eh
Kinetic Energy	1793.33708485	Eh
Virial Ratio	2.00281572
Dispersion correction	-0.019293680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20614	-6.08421	0.12194
y	-7.64995	5.60706	-2.04289
z	13.43434	-10.98949	2.44485
μ [Debye]			8.10414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38662796	Eh
Final Single Point Energy	-1798.40592164
CPCM Dielectric	-0.03090908	Eh
Nuclear Repulsion	2044.3285059	Eh
Dispersion correction	-0.019293680	Eh

Report data

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