dimethomorph_E_CONF15_octanol

Title:	dimethomorph_E_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399222
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_CONF15_octanol
Cl	-2.225488	-5.187029	-0.389459
O	-4.253735	4.465265	-0.704410
O	-2.622142	0.569108	1.671852
O	4.505427	-1.040319	-1.317735
O	5.699182	0.686955	0.164643
N	-2.915408	2.109648	0.044999
C	-2.438779	2.906837	-1.069807
C	-4.345173	2.238547	0.258716
C	-2.858549	4.352322	-0.878350
C	-4.704654	3.706772	0.397226
C	-2.153867	1.293486	0.799900
C	0.096069	0.279525	0.400038
C	-0.683161	1.356517	0.571743
C	1.566946	0.402875	0.376953
C	-0.477653	-1.070284	0.196369
C	2.327656	-0.415993	-0.470264
C	2.226227	1.323187	1.177555
C	3.703494	-0.300542	-0.529076
C	-1.440942	-1.300023	-0.782591
C	-0.048219	-2.143193	0.975292
C	4.361160	0.648653	0.281431
C	3.610822	1.447320	1.128471
C	-1.983293	-2.562041	-0.969966
C	-0.586929	-3.407739	0.807501
C	-1.553482	-3.605764	-0.167057
C	3.923502	-2.076889	-2.081606
C	6.416392	1.584876	0.987785
H	-2.863757	2.513423	-1.999653
H	-1.356524	2.845340	-1.162180
H	-4.642415	1.701662	1.156245
H	-4.880805	1.795982	-0.587858
H	-2.323013	4.777317	-0.017513
H	-2.591323	4.936724	-1.760328
H	-5.789092	3.818496	0.446078
H	-4.283938	4.098354	1.334087
H	-0.225082	2.338398	0.624515
H	1.820046	-1.135807	-1.098761
H	1.672246	1.942144	1.871492
H	-1.767690	-0.489437	-1.422532
H	0.706808	-1.991815	1.736417
H	4.090460	2.168800	1.776207
H	-2.727774	-2.724510	-1.737799
H	-0.254651	-4.226772	1.431239
H	3.227495	-1.694573	-2.833553
H	3.402370	-2.805698	-1.454385
H	4.742139	-2.579657	-2.592324
H	6.149547	2.626487	0.789490
H	7.469194	1.445327	0.751688
H	6.266004	1.375115	2.050369

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	1.732470
O2	C10	1.411468
O2	C9	1.410516
O3	C11	1.226501
O4	C18	1.346235
O4	C26	1.413016
O5	C27	1.413582
O5	C21	1.343655
N6	C8	1.451385
N6	C7	1.451027
N6	C11	1.347568
C7	H29	1.087929
C7	C9	1.517330
C7	H28	1.095443
C8	C10	1.517925
C8	H30	1.087270
C8	H31	1.095195
C9	H33	1.091247
C9	H32	1.099300
C10	H34	1.091272
C10	H35	1.099112
C11	C13	1.489632
C12	C15	1.480751
C12	C14	1.476221
C12	C13	1.340371
C13	H36	1.084763
C14	C17	1.386575
C14	C16	1.402498
C15	C20	1.393653
C15	C19	1.392504
C16	C18	1.381925
C16	H37	1.082039
C17	C22	1.391015
C17	H38	1.082382
C18	C21	1.410822
C19	C23	1.386342
C19	H39	1.083207
C20	H40	1.082724
C20	C24	1.384716
C21	C22	1.385046
C22	H41	1.081734
C23	C25	1.385192
C23	H42	1.081765
C24	C25	1.386796
C24	H43	1.081791
C26	H46	1.088014
C26	H44	1.093625
C26	H45	1.093685
C27	H49	1.093481
C27	H47	1.093380
C27	H48	1.087937

Solvation input


CPCM Dielectric	-0.04317988Eh
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	-1629.43644044	Eh
Nuclear Repulsion	2548.38531823	Eh
Electronic Energy	-4177.82175866	Eh
One Electron Energy	-7294.30691358	Eh
Two Electron Energy	3116.48515492	Eh
Potential Energy	-3253.13087979	Eh
Kinetic Energy	1623.69443935	Eh
Virial Ratio	2.00353638
Dispersion correction	-0.024256428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55172	-7.32702	1.22470
y	26.62611	-24.95302	1.67309
z	-1.91564	0.95326	-0.96238
μ [Debye]			5.81027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43644044	Eh
Final Single Point Energy	-1629.46069686
CPCM Dielectric	-0.04317988	Eh
Nuclear Repulsion	2548.38531823	Eh
Dispersion correction	-0.024256428	Eh

Report data

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