dimethomorph_Z_CONF15_octanol

Title:	dimethomorph_Z_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/273500
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF15_octanol
Cl	-6.619624	0.268944	0.671227
O	3.649439	-3.687317	1.712222
O	1.616563	-1.439987	-1.962530
O	3.347896	2.169035	0.556053
O	2.424712	4.245723	-0.641798
N	1.778462	-2.893268	-0.237613
C	1.334457	-3.401339	1.046841
C	3.085831	-3.389468	-0.626024
C	2.404810	-3.149080	2.095411
C	4.088022	-3.142097	0.486911
C	1.133415	-1.952146	-0.958992
C	-0.753076	-0.384970	-0.386029
C	-0.249564	-1.622459	-0.515572
C	0.060383	0.845645	-0.453246
C	-2.202118	-0.221499	-0.127899
C	1.333656	0.901360	0.128303
C	-0.425110	1.974434	-1.095509
C	2.109185	2.040829	0.041497
C	-2.662254	0.714816	0.798910
C	-3.141966	-0.999021	-0.803694
C	1.605846	3.181236	-0.618846
C	0.340930	3.132691	-1.179929
C	-4.014736	0.863824	1.056253
C	-4.498983	-0.857917	-0.561483
C	-4.925146	0.075165	0.369759
C	3.993115	1.003582	1.026028
C	1.976327	5.422807	-1.283011
H	1.131695	-4.474187	0.966707
H	0.415405	-2.910414	1.360563
H	3.416388	-2.900056	-1.539004
H	3.011591	-4.463076	-0.828661
H	2.489620	-2.067272	2.274103
H	2.117764	-3.622782	3.035643
H	5.039402	-3.616216	0.240523
H	4.265129	-2.061948	0.588795
H	-0.908907	-2.469335	-0.354965
H	1.702545	0.041170	0.671828
H	-1.404136	1.965168	-1.556428
H	-1.958536	1.333950	1.340087
H	-2.817143	-1.712262	-1.550646
H	-0.068944	3.989870	-1.696793
H	-4.350738	1.589429	1.784637
H	-5.212416	-1.462217	-1.105350
H	3.509523	0.590067	1.915638
H	5.007523	1.295703	1.289958
H	4.040311	0.230641	0.253589
H	1.776413	5.260823	-2.345670
H	2.779766	6.150142	-1.188016
H	1.078785	5.830696	-0.810039

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	1.731961
O2	C10	1.411030
O2	C9	1.409125
O3	C11	1.225899
O4	C26	1.412609
O4	C18	1.347446
O5	C27	1.413411
O5	C21	1.343205
N6	C8	1.451307
N6	C7	1.450896
N6	C11	1.349883
C7	C9	1.519470
C7	H28	1.094777
C7	H29	1.088157
C8	C10	1.517960
C8	H31	1.095083
C8	H30	1.087347
C9	H32	1.099742
C9	H33	1.091249
C10	H35	1.099304
C10	H34	1.091155
C11	C13	1.489277
C12	C15	1.480904
C12	C14	1.476701
C12	C13	1.342269
C13	H36	1.085231
C14	C16	1.400902
C14	C17	1.386496
C15	C19	1.395488
C15	C20	1.394473
C16	C18	1.381076
C16	H37	1.082324
C17	C22	1.391224
C17	H38	1.082139
C18	C21	1.410649
C19	C23	1.384787
C19	H39	1.082321
C20	C24	1.385666
C20	H40	1.082663
C21	C22	1.384624
C22	H41	1.081620
C23	C25	1.386399
C23	H42	1.081639
C24	C25	1.385449
C24	H43	1.081645
C26	H46	1.093767
C26	H44	1.093738
C26	H45	1.088126
C27	H49	1.093461
C27	H47	1.093366
C27	H48	1.087913

Solvation input


CPCM Dielectric	-0.04383691Eh
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	-1629.43539670	Eh
Nuclear Repulsion	2589.06957615	Eh
Electronic Energy	-4218.50497285	Eh
One Electron Energy	-7375.42191915	Eh
Two Electron Energy	3156.91694630	Eh
Potential Energy	-3253.12985280	Eh
Kinetic Energy	1623.69445610	Eh
Virial Ratio	2.00353573
Dispersion correction	-0.025981086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.60875	-32.55796	0.05078
y	-3.55207	3.08140	-0.47067
z	1.71344	-0.62195	1.09149
μ [Debye]			3.02405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4353967	Eh
CPCM Dielectric	-0.04383691	Eh
Nuclear Repulsion	2589.06957615	Eh
Dispersion correction	-0.025981086	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License