boscalid_CONF5_octanol

Title:	boscalid_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423274
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_CONF5_octanol
Cl	-4.427798	-2.234977	1.181217
Cl	-1.350831	1.444977	0.698304
O	2.853598	1.664256	0.544028
N	1.334031	0.334741	-0.486956
N	-1.197498	3.882690	-0.127890
C	1.376124	-2.072517	-0.294538
C	2.061667	-0.871391	-0.507663
C	-0.063476	-2.089735	0.058789
C	2.067137	-3.275001	-0.414752
C	3.421714	-0.891864	-0.809097
C	-1.016347	-2.528019	-0.856655
C	-0.483525	-1.695977	1.326613
C	3.421567	-3.295675	-0.704826
C	4.096050	-2.098691	-0.895980
C	1.771512	1.512256	0.007689
C	0.883061	2.702172	-0.206817
C	-2.361262	-2.572629	-0.520484
C	-1.822206	-1.744109	1.681092
C	-2.751322	-2.179181	0.749236
C	1.503597	3.864994	-0.655518
C	-0.483237	2.799453	0.050242
C	0.761351	5.012621	-0.863972
C	-0.593448	4.970856	-0.587801
H	1.534854	-4.204534	-0.255979
H	3.954846	0.026986	-1.002805
H	0.400107	0.296287	-0.868175
H	-0.711243	-2.835599	-1.848953
H	0.240855	-1.352243	2.053921
H	3.945143	-4.239306	-0.782111
H	5.152358	-2.099338	-1.130885
H	-3.091073	-2.911465	-1.243350
H	-2.132700	-1.441485	2.672017
H	2.567409	3.862264	-0.852644
H	1.223002	5.920271	-1.225184
H	-1.219545	5.842335	-0.733414

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	1.732135
Cl2	C21	1.734159
O3	C15	1.217240
N4	C7	1.408772
N4	C15	1.350039
N4	H26	1.009466
N5	C21	1.309695
N5	C23	1.326838
C6	C7	1.399320
C6	C9	1.392091
C6	C8	1.482425
C7	C10	1.393201
C8	C12	1.392431
C8	C11	1.392154
C9	C13	1.385298
C9	H24	1.082851
C10	C14	1.385175
C10	H25	1.079832
C11	H27	1.082751
C11	C17	1.387010
C12	H28	1.082523
C12	C18	1.385655
C13	C14	1.387169
C13	H29	1.081917
C14	H30	1.082112
C15	C16	1.500419
C16	C20	1.392319
C16	C21	1.393669
C17	H31	1.081651
C17	C19	1.385329
C18	C19	1.385965
C18	H32	1.081628
C20	C22	1.382545
C20	H33	1.081925
C22	H34	1.080474
C22	C23	1.383291
C23	H35	1.082902

Solvation input


CPCM Dielectric	-0.02627679Eh
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	-1798.38888489	Eh
Nuclear Repulsion	2070.39128537	Eh
Electronic Energy	-3868.78017026	Eh
One Electron Energy	-6578.75013072	Eh
Two Electron Energy	2709.96996045	Eh
Potential Energy	-3591.72790427	Eh
Kinetic Energy	1793.33901938	Eh
Virial Ratio	2.00281590
Dispersion correction	-0.018998207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02348	-18.35245	0.67103
y	-1.86016	2.08068	0.22052
z	-7.91656	6.23452	-1.68204
μ [Debye]			4.63706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38888489	Eh
Final Single Point Energy	-1798.4078831
CPCM Dielectric	-0.02627679	Eh
Nuclear Repulsion	2070.39128537	Eh
Dispersion correction	-0.018998207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License