dimethomorph_E_CONF13_octanol

Title:	dimethomorph_E_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399223
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_CONF13_octanol
Cl	-2.954862	-4.836639	0.495472
O	-4.365986	3.186424	1.464514
O	-2.229368	0.748751	-1.953004
O	4.850813	1.489997	-1.316471
O	5.781968	-0.057869	0.513112
N	-2.483132	2.463479	-0.499299
C	-2.069181	3.197807	0.682666
C	-3.867817	2.712427	-0.857942
C	-3.030613	2.914719	1.825172
C	-4.763405	2.436428	0.336107
C	-1.772390	1.470438	-1.073082
C	0.224026	0.180417	-0.295815
C	-0.353191	1.340395	-0.640803
C	1.678976	0.090982	-0.064480
C	-0.566866	-1.055504	-0.098228
C	2.567532	0.860468	-0.829669
C	2.196042	-0.747263	0.911487
C	3.931095	0.798741	-0.617755
C	-0.193804	-2.240450	-0.730315
C	-1.683629	-1.067831	0.733194
C	4.444589	-0.053019	0.384286
C	3.567426	-0.812959	1.139159
C	-0.928150	-3.401972	-0.561064
C	-2.425271	-2.223804	0.919394
C	-2.040653	-3.383425	0.266310
C	4.400614	2.377906	-2.319109
C	6.357435	-0.916513	1.477586
H	-2.056642	4.268493	0.457171
H	-1.064005	2.911989	0.986720
H	-4.159188	2.085100	-1.696634
H	-3.969985	3.756686	-1.170055
H	-2.919972	1.867413	2.141660
H	-2.786734	3.548934	2.679129
H	-5.791721	2.718704	0.104406
H	-4.751471	1.360460	0.561535
H	0.248581	2.242506	-0.678730
H	2.170049	1.486061	-1.617896
H	1.538428	-1.351192	1.522921
H	0.674346	-2.259521	-1.376894
H	-1.977770	-0.167663	1.259429
H	3.933334	-1.470422	1.916099
H	-0.632919	-4.309929	-1.069510
H	-3.286326	-2.216373	1.574081
H	3.754298	3.161577	-1.913812
H	3.867906	1.858077	-3.120098
H	5.289329	2.843991	-2.739399
H	6.037347	-0.666923	2.492889
H	7.434341	-0.778142	1.409269
H	6.126621	-1.966899	1.280209

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	1.732087
O2	C9	1.409652
O2	C10	1.411998
O3	C11	1.226346
O4	C18	1.346076
O4	C26	1.412921
O5	C21	1.343578
O5	C27	1.413733
N6	C8	1.451879
N6	C7	1.451769
N6	C11	1.349263
C7	H28	1.094246
C7	H29	1.088356
C7	C9	1.519806
C8	H30	1.087125
C8	H31	1.094682
C8	C10	1.517895
C9	H33	1.091306
C9	H32	1.099662
C10	H34	1.091237
C10	H35	1.099394
C11	C13	1.489262
C12	C15	1.480558
C12	C14	1.475938
C12	C13	1.340800
C13	H36	1.085068
C14	C16	1.402553
C14	C17	1.386551
C15	C19	1.393846
C15	C20	1.392327
C16	C18	1.381312
C16	H37	1.081971
C17	C22	1.391706
C17	H38	1.082145
C18	C21	1.411828
C19	H39	1.082641
C19	C23	1.384573
C20	C24	1.385993
C20	H40	1.083395
C21	C22	1.384470
C22	H41	1.081565
C23	H42	1.081695
C23	C25	1.386562
C24	H43	1.081705
C24	C25	1.385341
C26	H45	1.093427
C26	H46	1.087977
C26	H44	1.093677
C27	H49	1.093409
C27	H47	1.093431
C27	H48	1.087906

Solvation input


CPCM Dielectric	-0.04331265Eh
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	-1629.43607656	Eh
Nuclear Repulsion	2562.61721167	Eh
Electronic Energy	-4192.05328823	Eh
One Electron Energy	-7322.67540950	Eh
Two Electron Energy	3130.62212127	Eh
Potential Energy	-3253.13124385	Eh
Kinetic Energy	1623.69516729	Eh
Virial Ratio	2.00353571
Dispersion correction	-0.024870964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16884	-9.87854	1.29029
y	24.45051	-23.00998	1.44053
z	2.13088	-0.87206	1.25881
μ [Debye]			5.86522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43607656	Eh
Final Single Point Energy	-1629.46094753
CPCM Dielectric	-0.04331265	Eh
Nuclear Repulsion	2562.61721167	Eh
Dispersion correction	-0.024870964	Eh

Report data

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