dimethomorph_Z_CONF16_octanol

Title:	dimethomorph_Z_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399202
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_Z_CONF16_octanol
Cl	-6.621645	0.284061	0.676859
O	3.724742	-3.625126	1.660834
O	1.587467	-1.446877	-1.972074
O	3.247798	2.206823	0.733371
O	2.460272	4.185589	-0.698980
N	1.789943	-2.900408	-0.252445
C	1.387811	-3.391913	1.051792
C	3.092179	-3.389049	-0.666234
C	2.480789	-3.102159	2.067100
C	4.121380	-3.102156	0.411543
C	1.126992	-1.961085	-0.959127
C	-0.762910	-0.407533	-0.391412
C	-0.253783	-1.644084	-0.498924
C	0.059033	0.816289	-0.479067
C	-2.209192	-0.232009	-0.133760
C	1.281994	0.901931	0.197524
C	-0.370080	1.903379	-1.223133
C	2.065646	2.036656	0.111035
C	-2.663930	0.742363	0.755758
C	-3.153066	-1.036503	-0.771899
C	1.630123	3.129217	-0.668652
C	0.413558	3.048739	-1.325319
C	-4.014803	0.899057	1.017772
C	-4.508198	-0.886598	-0.526390
C	-4.928996	0.081348	0.371460
C	3.795513	1.112445	1.438053
C	2.072588	5.322730	-1.443622
H	1.202485	-4.469340	0.995733
H	0.468273	-2.911254	1.380195
H	3.389694	-2.918070	-1.600064
H	3.025359	-4.468163	-0.840371
H	2.550812	-2.015931	2.225279
H	2.227790	-3.564748	3.022580
H	5.072542	-3.568831	0.150371
H	4.285880	-2.017633	0.481950
H	-0.903454	-2.494276	-0.318419
H	1.599666	0.069449	0.812106
H	-1.314060	1.867443	-1.751232
H	-1.957388	1.384590	1.265525
H	-2.832747	-1.778169	-1.492606
H	0.054693	3.872116	-1.928050
H	-4.346721	1.653296	1.718512
H	-5.224737	-1.511897	-1.041590
H	3.947431	0.245590	0.788486
H	3.176001	0.816520	2.289453
H	4.763429	1.439789	1.812362
H	1.952435	5.096620	-2.506721
H	2.873315	6.050795	-1.332199
H	1.145406	5.762911	-1.066376

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	1.731884
O2	C10	1.411222
O2	C9	1.409243
O3	C11	1.225769
O4	C18	1.346752
O4	C26	1.412173
O5	C27	1.413464
O5	C21	1.343871
N6	C7	1.450628
N6	C8	1.451141
N6	C11	1.349530
C7	C9	1.519674
C7	H29	1.088316
C7	H28	1.094686
C8	C10	1.517618
C8	H30	1.087371
C8	H31	1.095114
C9	H32	1.099916
C9	H33	1.091302
C10	H35	1.099185
C10	H34	1.091195
C11	C13	1.489569
C12	C15	1.479502
C12	C13	1.341577
C12	C14	1.476826
C13	H36	1.085118
C14	C16	1.400266
C14	C17	1.385474
C15	C20	1.394751
C15	C19	1.395503
C16	H37	1.082429
C16	C18	1.381735
C17	H38	1.082256
C17	C22	1.391539
C18	C21	1.411128
C19	H39	1.082368
C19	C23	1.384941
C20	H40	1.082632
C20	C24	1.385326
C21	C22	1.384817
C22	H41	1.081674
C23	H42	1.081704
C23	C25	1.386404
C24	H43	1.081600
C24	C25	1.385686
C26	H46	1.088174
C26	H44	1.093825
C26	H45	1.093732
C27	H48	1.087960
C27	H47	1.093500
C27	H49	1.093499

Solvation input


CPCM Dielectric	-0.04427839Eh
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	-1629.43562888	Eh
Nuclear Repulsion	2589.12872204	Eh
Electronic Energy	-4218.56435092	Eh
One Electron Energy	-7375.60001809	Eh
Two Electron Energy	3157.03566717	Eh
Potential Energy	-3253.13002593	Eh
Kinetic Energy	1623.69439705	Eh
Virial Ratio	2.00353591
Dispersion correction	-0.025868052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.66410	-32.61116	0.05294
y	-3.48253	2.99073	-0.49180
z	2.00557	-0.85191	1.15366
μ [Debye]			3.19055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43562888	Eh
Final Single Point Energy	-1629.46149694
CPCM Dielectric	-0.04427839	Eh
Nuclear Repulsion	2589.12872204	Eh
Dispersion correction	-0.025868052	Eh

Report data

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