dimethomorph_E_CONF24_octanol

Title:	dimethomorph_E_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399219
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_E_CONF24_octanol
Cl	-2.319708	-5.050232	0.121431
O	-4.467285	3.862951	-1.320075
O	-2.446749	0.785011	1.901065
O	4.498877	-1.369316	-1.100242
O	5.789354	0.594718	-0.061970
N	-2.862882	1.990723	0.035082
C	-2.453359	2.520620	-1.252737
C	-4.301548	2.003618	0.231679
C	-3.064720	3.893274	-1.462686
C	-4.841731	3.395015	-0.042536
C	-2.040938	1.365710	0.900597
C	0.199772	0.372502	0.499529
C	-0.578475	1.455055	0.621559
C	1.668288	0.458847	0.396906
C	-0.415304	-0.974671	0.410118
C	2.375846	-0.530638	-0.301438
C	2.381396	1.502592	0.969392
C	3.748954	-0.465271	-0.442292
C	-1.247376	-1.292956	-0.658334
C	-0.168234	-1.941628	1.381213
C	4.459059	0.611343	0.127324
C	3.763007	1.580297	0.831930
C	-1.835687	-2.545416	-0.756810
C	-0.755998	-3.193154	1.302570
C	-1.586499	-3.483917	0.229970
C	3.848985	-2.483173	-1.677822
C	6.553608	1.667127	0.451378
H	-2.780520	1.840884	-2.047682
H	-1.369315	2.593606	-1.315889
H	-4.542257	1.715595	1.252420
H	-4.770367	1.275699	-0.439764
H	-2.617841	4.605925	-0.755306
H	-2.845892	4.242198	-2.473012
H	-5.932141	3.378344	-0.007819
H	-4.491566	4.083983	0.738804
H	-0.146114	2.449823	0.590273
H	1.828749	-1.348651	-0.750226
H	1.874242	2.262146	1.550048
H	-1.430923	-0.561704	-1.436030
H	0.481316	-1.715994	2.217552
H	4.285456	2.405962	1.296132
H	-2.475576	-2.781198	-1.596466
H	-0.568846	-3.931065	2.071023
H	3.333526	-3.091988	-0.929679
H	4.626274	-3.087230	-2.141114
H	3.132159	-2.186990	-2.448729
H	6.252600	2.626739	0.022227
H	7.586421	1.470304	0.171711
H	6.493700	1.729733	1.541313

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	C25	1.732835
O2	C9	1.410123
O2	C10	1.411127
O3	C11	1.225900
O4	C18	1.346321
O4	C26	1.413024
O5	C21	1.343798
O5	C27	1.413390
N6	C8	1.452094
N6	C7	1.451543
N6	C11	1.347349
C7	H28	1.095907
C7	H29	1.088332
C7	C9	1.517241
C8	C10	1.517556
C8	H30	1.087571
C8	H31	1.095670
C9	H32	1.099072
C9	H33	1.091051
C10	H35	1.098993
C10	H34	1.091090
C11	C13	1.491524
C12	C14	1.474627
C12	C15	1.483640
C12	C13	1.338836
C13	H36	1.085117
C14	C17	1.387684
C14	C16	1.402642
C15	C20	1.392507
C15	C19	1.391129
C16	C18	1.381860
C16	H37	1.081606
C17	C22	1.390605
C17	H38	1.082261
C18	C21	1.409897
C19	C23	1.387250
C19	H39	1.083157
C20	H40	1.082723
C20	C24	1.384907
C21	C22	1.385579
C22	H41	1.081739
C23	C25	1.384418
C23	H42	1.081699
C24	H43	1.081692
C24	C25	1.387352
C26	H45	1.087981
C26	H46	1.093555
C26	H44	1.093651
C27	H47	1.093449
C27	H48	1.087959
C27	H49	1.093374

Solvation input


CPCM Dielectric	-0.04318408Eh
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	-1629.43571029	Eh
Nuclear Repulsion	2557.88975856	Eh
Electronic Energy	-4187.32546885	Eh
One Electron Energy	-7313.29357118	Eh
Two Electron Energy	3125.96810233	Eh
Potential Energy	-3253.13370287	Eh
Kinetic Energy	1623.69799258	Eh
Virial Ratio	2.00353373
Dispersion correction	-0.024616050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39583	-7.24044	1.15538
y	24.91190	-23.30841	1.60350
z	-5.34343	4.07323	-1.27019
μ [Debye]			5.97160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43571029	Eh
Final Single Point Energy	-1629.46032634
CPCM Dielectric	-0.04318408	Eh
Nuclear Repulsion	2557.88975856	Eh
Dispersion correction	-0.024616050	Eh

Report data

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