boscalid_CONF11_octanol

Title:	boscalid_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423280
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_CONF11_octanol
Cl	-4.974107	-2.143001	0.200003
Cl	2.170797	3.680954	-1.378821
O	2.776167	1.462016	0.807005
N	1.163766	0.054703	0.008046
N	-0.060861	4.504433	-0.360802
C	1.010196	-2.341369	-0.069912
C	1.812560	-1.189221	-0.020833
C	-0.468325	-2.267162	-0.009231
C	1.622607	-3.585425	-0.183470
C	3.200484	-1.312235	-0.056051
C	-1.116600	-1.720860	1.098928
C	-1.243870	-2.777278	-1.048084
C	3.002390	-3.708047	-0.216671
C	3.784470	-2.566531	-0.145282
C	1.646349	1.251035	0.416834
C	0.616684	2.337114	0.379823
C	-2.499680	-1.678658	1.170072
C	-2.628658	-2.743259	-0.990894
C	-3.245489	-2.190539	0.119631
C	-0.537948	2.242435	1.144488
C	0.786772	3.508257	-0.354108
C	-1.440454	3.293168	1.157379
C	-1.154570	4.405892	0.388251
H	1.002202	-4.472060	-0.223817
H	3.831751	-0.438645	-0.032683
H	0.210418	0.054092	-0.325319
H	-0.538030	-1.342926	1.932970
H	-0.764786	-3.200712	-1.921730
H	3.458986	-4.685751	-0.293394
H	4.863644	-2.642422	-0.171440
H	-2.985424	-1.258829	2.040470
H	-3.214779	-3.140960	-1.808268
H	-0.721994	1.360825	1.745762
H	-2.341717	3.250125	1.751595
H	-1.827636	5.253889	0.367113

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	1.731138
Cl2	C21	1.730718
O3	C15	1.213769
N4	C7	1.403251
N4	C15	1.353220
N4	H26	1.009953
N5	C21	1.308011
N5	C23	1.329282
C6	C7	1.404864
C6	C9	1.391265
C6	C8	1.481625
C7	C10	1.393810
C8	C11	1.395250
C8	C12	1.393163
C9	C13	1.385619
C9	H24	1.082891
C10	C14	1.386456
C10	H25	1.078055
C11	C17	1.385551
C11	H27	1.083145
C12	H28	1.082624
C12	C18	1.386386
C13	H29	1.081791
C13	C14	1.385570
C14	H30	1.082155
C15	C16	1.497046
C16	C21	1.392537
C16	C20	1.388111
C17	H31	1.081571
C17	C19	1.386247
C18	H32	1.081575
C18	C19	1.385368
C20	H33	1.082885
C20	C22	1.385180
C22	C23	1.382549
C22	H34	1.080380
C23	H35	1.082850

Solvation input


CPCM Dielectric	-0.02896507Eh
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	-1798.39019858	Eh
Nuclear Repulsion	2018.41983280	Eh
Electronic Energy	-3816.81003138	Eh
One Electron Energy	-6473.89770414	Eh
Two Electron Energy	2657.08767276	Eh
Potential Energy	-3591.72538076	Eh
Kinetic Energy	1793.33518218	Eh
Virial Ratio	2.00281878
Dispersion correction	-0.017783431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74089	-6.59127	-1.85038
y	-12.52914	10.88300	-1.64614
z	4.39746	-3.99788	0.39958
μ [Debye]			6.37650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.39019858	Eh
Final Single Point Energy	-1798.40798201
CPCM Dielectric	-0.02896507	Eh
Nuclear Repulsion	2018.4198328	Eh
Dispersion correction	-0.017783431	Eh

Report data

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