Isoprocarb_CONF9_octanol

Title:	Isoprocarb_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382876
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Isoprocarb_CONF9_octanol
O	0.873943	0.421255	-0.792154
O	1.689833	0.749719	1.290060
N	3.052530	0.294651	-0.478912
C	-0.800542	-1.866176	-0.380373
C	-1.274006	-0.440994	-0.191294
C	-1.853879	-2.761758	-1.026109
C	-0.345619	-2.449577	0.958905
C	-0.417222	0.645025	-0.355231
C	-2.583612	-0.154311	0.195370
C	-0.831903	1.952966	-0.155375
C	-3.015059	1.146005	0.407166
C	-2.138205	2.206258	0.228292
C	1.876827	0.509508	0.117281
C	4.319642	0.338980	0.205923
H	0.063623	-1.854180	-1.048332
H	-1.424967	-3.740980	-1.244787
H	-2.219967	-2.344959	-1.965650
H	-2.713450	-2.928256	-0.374981
H	0.038636	-3.463127	0.827882
H	-1.175989	-2.496606	1.666684
H	0.444398	-1.852603	1.415867
H	-3.286421	-0.965521	0.336788
H	-0.135651	2.767821	-0.311095
H	-4.038710	1.330551	0.706459
H	-2.466442	3.225317	0.385843
H	3.058347	0.103511	-1.468942
H	4.172169	0.589260	1.252380
H	4.970019	1.094011	-0.236389
H	4.825433	-0.625443	0.153311

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.381333
O1	C13	1.356701
O2	C13	1.211643
N3	C14	1.441019
N3	H26	1.008329
N3	C13	1.335622
C4	C5	1.513626
C4	C6	1.525962
C4	H15	1.092289
C4	C7	1.530025
C5	C8	1.392979
C5	C9	1.395265
C6	H16	1.091174
C6	H17	1.091091
C6	H18	1.091124
C7	H19	1.091834
C7	H21	1.090559
C7	H20	1.092098
C8	C10	1.386583
C9	C11	1.386299
C9	H22	1.082590
C10	C12	1.384840
C10	H23	1.083053
C11	H24	1.082356
C11	C12	1.387446
C12	H25	1.082147
C14	H27	1.086030
C14	H28	1.090276
C14	H29	1.090277

Solvation input


CPCM Dielectric	-0.02286879Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-633.51013828	Eh
Nuclear Repulsion	908.55133836	Eh
Electronic Energy	-1542.06147664	Eh
One Electron Energy	-2663.55957257	Eh
Two Electron Energy	1121.49809593	Eh
Potential Energy	-1264.19808641	Eh
Kinetic Energy	630.68794813	Eh
Virial Ratio	2.00447478
Dispersion correction	-0.011745615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22854	0.54145	0.76999
y	-10.53346	10.03495	-0.49851
z	-0.00893	-1.28195	-1.29088
μ [Debye]			4.02517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.51013828	Eh
Final Single Point Energy	-633.52188389
CPCM Dielectric	-0.02286879	Eh
Nuclear Repulsion	908.55133836	Eh
Dispersion correction	-0.011745615	Eh

Report data

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