dimethomorph_Z_CONF4_octanol

Title:	dimethomorph_Z_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399197
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_CONF4_octanol
Cl	-6.713662	0.316710	-0.431586
O	3.678729	-2.837788	-2.094303
O	1.325367	-2.544189	2.097350
O	2.976940	2.173063	1.849599
O	2.794858	3.687831	-0.217093
N	1.939931	-2.047251	-0.020519
C	1.655461	-1.690522	-1.397314
C	3.356681	-2.246401	0.232608
C	2.294888	-2.706791	-2.328093
C	3.934073	-3.232898	-0.764237
C	1.036784	-2.143300	0.971973
C	-0.837907	-0.556527	0.381832
C	-0.380834	-1.778651	0.694280
C	0.062397	0.605734	0.232514
C	-2.285203	-0.338005	0.167966
C	1.069663	0.848922	1.175101
C	-0.044767	1.448089	-0.863015
C	1.974403	1.879160	1.001116
C	-2.895730	0.847443	0.578899
C	-3.077023	-1.309496	-0.444877
C	1.872187	2.714672	-0.130899
C	0.855949	2.493158	-1.046003
C	-4.254473	1.052883	0.404556
C	-4.436278	-1.118162	-0.628987
C	-5.016134	0.065075	-0.199621
C	3.165647	1.342830	2.977456
C	2.735381	4.574914	-1.315359
H	2.046844	-0.689836	-1.608262
H	0.583423	-1.677172	-1.578392
H	3.510781	-2.614404	1.243854
H	3.869627	-1.281702	0.144262
H	1.789012	-3.675734	-2.211289
H	2.166051	-2.385056	-3.362812
H	5.016941	-3.287337	-0.641462
H	3.522482	-4.233448	-0.571740
H	-1.085245	-2.581048	0.887313
H	1.120829	0.231475	2.061834
H	-0.816884	1.287851	-1.604551
H	-2.310027	1.622577	1.055994
H	-2.627384	-2.225554	-0.806321
H	0.751432	3.123425	-1.918833
H	-4.710616	1.974840	0.739145
H	-5.030522	-1.881413	-1.113053
H	2.315708	1.381912	3.664363
H	4.045801	1.720533	3.493746
H	3.345408	0.301044	2.695624
H	1.797265	5.136208	-1.339169
H	2.864246	4.056334	-2.269317
H	3.556665	5.277109	-1.188473

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	1.731684
O2	C9	1.409551
O2	C10	1.410811
O3	C11	1.229010
O4	C26	1.413138
O4	C18	1.345876
O5	C21	1.343797
O5	C27	1.413026
N6	C7	1.450429
N6	C8	1.452899
N6	C11	1.345340
C7	C9	1.519217
C7	H28	1.095012
C7	H29	1.087305
C8	H30	1.087102
C8	H31	1.096158
C8	C10	1.516660
C9	H33	1.091218
C9	H32	1.099274
C10	H34	1.091165
C10	H35	1.098892
C11	C13	1.489874
C12	C15	1.479242
C12	C13	1.341688
C12	C14	1.477733
C13	H36	1.085033
C14	C16	1.400784
C14	C17	1.386084
C15	C20	1.395117
C15	C19	1.395312
C16	H37	1.081737
C16	C18	1.382105
C17	C22	1.391741
C17	H38	1.082459
C18	C21	1.410669
C19	H39	1.082359
C19	C23	1.385202
C20	H40	1.082580
C20	C24	1.384947
C21	C22	1.385360
C22	H41	1.081662
C23	H42	1.081675
C23	C25	1.385973
C24	C25	1.385871
C24	H43	1.081664
C26	H46	1.094103
C26	H45	1.088065
C26	H44	1.093510
C27	H47	1.093471
C27	H49	1.087973
C27	H48	1.093420

Solvation input


CPCM Dielectric	-0.03774929Eh
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	-1629.43596342	Eh
Nuclear Repulsion	2622.40413425	Eh
Electronic Energy	-4251.84009767	Eh
One Electron Energy	-7441.55463242	Eh
Two Electron Energy	3189.71453476	Eh
Potential Energy	-3253.12889831	Eh
Kinetic Energy	1623.69293489	Eh
Virial Ratio	2.00353702
Dispersion correction	-0.027050397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.46680	-33.12023	0.34657
y	-0.76412	1.43767	0.67355
z	-3.49825	1.84989	-1.64836
μ [Debye]			4.61101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43596342	Eh
Final Single Point Energy	-1629.46301382
CPCM Dielectric	-0.03774929	Eh
Nuclear Repulsion	2622.40413425	Eh
Dispersion correction	-0.027050397	Eh

Report data

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