dimethomorph_E_CONF1_octanol

Title:	dimethomorph_E_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399225
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_CONF1_octanol
Cl	-3.033760	-4.017640	0.310064
O	-4.533973	1.220051	1.575658
O	-1.909647	2.638779	-2.284273
O	4.553595	-1.645440	-0.627250
O	5.848324	0.265595	0.494475
N	-2.550543	2.225592	-0.157753
C	-2.281280	2.046512	1.257801
C	-3.960375	2.439729	-0.441583
C	-3.170611	0.954736	1.823938
C	-4.781172	1.330821	0.191571
C	-1.628550	2.313684	-1.133553
C	0.339051	0.874928	-0.456680
C	-0.198331	2.051694	-0.807070
C	1.787735	0.751943	-0.190182
C	-0.482240	-0.345766	-0.295772
C	2.469184	-0.420629	-0.547888
C	2.498620	1.773340	0.419334
C	3.823973	-0.558138	-0.314727
C	-1.401132	-0.741491	-1.265239
C	-0.350309	-1.125985	0.853354
C	4.538139	0.492686	0.298740
C	3.863852	1.647060	0.658754
C	-2.188189	-1.868995	-1.086692
C	-1.132663	-2.251255	1.048770
C	-2.051545	-2.611517	0.074628
C	3.891099	-2.754107	-1.199838
C	6.612965	1.267579	1.133246
H	-2.482335	2.989336	1.779244
H	-1.236944	1.800492	1.430288
H	-4.129770	2.449294	-1.515526
H	-4.270597	3.412726	-0.045396
H	-2.885205	-0.016094	1.398481
H	-3.038179	0.899698	2.905733
H	-5.843895	1.542956	0.063909
H	-4.564956	0.380247	-0.316590
H	0.452929	2.899862	-0.991479
H	1.919932	-1.220859	-1.026012
H	1.993906	2.675295	0.740410
H	-1.499245	-0.179560	-2.185238
H	0.362304	-0.845356	1.618680
H	4.382672	2.461845	1.145498
H	-2.893119	-2.164045	-1.852355
H	-1.026796	-2.837006	1.951963
H	4.645977	-3.525133	-1.339846
H	3.453111	-2.514929	-2.172945
H	3.107997	-3.147659	-0.545510
H	7.627927	0.882260	1.204153
H	6.249534	1.479632	2.142613
H	6.632079	2.197961	0.559097

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	1.731288
O2	C10	1.410345
O2	C9	1.410954
O3	C11	1.228356
O4	C26	1.412763
O4	C18	1.346196
O5	C21	1.344049
O5	C27	1.413038
N6	C11	1.345369
N6	C8	1.453974
N6	C7	1.452021
C7	H28	1.096012
C7	H29	1.086699
C7	C9	1.517694
C8	H31	1.095411
C8	H30	1.087262
C8	C10	1.517982
C9	H32	1.097716
C9	H33	1.091260
C10	H34	1.091182
C10	H35	1.099349
C11	C13	1.490220
C12	C15	1.480035
C12	C14	1.478118
C12	C13	1.340273
C13	H36	1.085143
C14	C17	1.385684
C14	C16	1.402587
C15	C20	1.395220
C15	C19	1.393136
C16	H37	1.081965
C16	C18	1.381567
C17	C22	1.391807
C17	H38	1.082289
C18	C21	1.410888
C19	H39	1.082493
C19	C23	1.386580
C20	H40	1.082725
C20	C24	1.384376
C21	C22	1.384504
C22	H41	1.081651
C23	C25	1.385162
C23	H42	1.081767
C24	H43	1.081698
C24	C25	1.386754
C26	H46	1.093745
C26	H44	1.088083
C26	H45	1.093607
C27	H48	1.093559
C27	H47	1.087955
C27	H49	1.093446

Solvation input


CPCM Dielectric	-0.03876598Eh
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	-1629.43540821	Eh
Nuclear Repulsion	2636.02486515	Eh
Electronic Energy	-4265.46027336	Eh
One Electron Energy	-7468.59668345	Eh
Two Electron Energy	3203.13641009	Eh
Potential Energy	-3253.13211187	Eh
Kinetic Energy	1623.69670366	Eh
Virial Ratio	2.00353435
Dispersion correction	-0.027975342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.56839	-9.55382	1.01457
y	14.39991	-14.36033	0.03958
z	4.18568	-2.53111	1.65457
μ [Debye]			4.93431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43540821	Eh
Final Single Point Energy	-1629.46338355
CPCM Dielectric	-0.03876598	Eh
Nuclear Repulsion	2636.02486515	Eh
Dispersion correction	-0.027975342	Eh

Report data

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