Isoprocarb_CONF10_octanol

Title:	Isoprocarb_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382880
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_CONF10_octanol
O	0.843644	0.270004	0.844254
O	1.635728	0.912509	-1.173423
N	3.024284	0.194256	0.471728
C	-0.766815	-1.848642	-0.188411
C	-1.273604	-0.431004	-0.028334
C	-1.508326	-2.635306	-1.263435
C	-0.828114	-2.584589	1.151732
C	-0.448070	0.578542	0.463365
C	-2.591611	-0.077399	-0.313541
C	-0.890407	1.877925	0.645242
C	-3.055783	1.218073	-0.134435
C	-2.204252	2.201581	0.345700
C	1.833415	0.491472	-0.054854
C	4.237388	0.280881	-0.304710
H	0.281132	-1.806259	-0.497723
H	-1.526220	-2.105768	-2.217265
H	-2.539290	-2.855371	-0.980620
H	-1.011697	-3.592471	-1.429191
H	-0.256957	-2.072721	1.927008
H	-0.423286	-3.594095	1.056427
H	-1.859303	-2.671706	1.500655
H	-3.274901	-0.825783	-0.693453
H	-0.209772	2.628358	1.028403
H	-4.085459	1.455966	-0.368476
H	-2.556807	3.214807	0.487510
H	3.064071	-0.209828	1.393662
H	4.289667	-0.488375	-1.077793
H	5.083148	0.148046	0.364893
H	4.334728	1.256541	-0.779722

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	C13	1.355393
O1	C8	1.381592
O2	C13	1.211424
N3	H26	1.007387
N3	C13	1.335588
N3	C14	1.442907
C4	H15	1.093464
C4	C5	1.513987
C4	C7	1.530150
C4	C6	1.524584
C5	C9	1.394103
C5	C8	1.393721
C6	H17	1.091467
C6	H18	1.091000
C6	H16	1.091111
C7	H21	1.092102
C7	H19	1.090542
C7	H20	1.091820
C8	C10	1.384607
C9	C11	1.387726
C9	H22	1.082265
C10	C12	1.385881
C10	H23	1.083156
C11	C12	1.386695
C11	H24	1.082405
C12	H25	1.082142
C14	H29	1.089506
C14	H27	1.091854
C14	H28	1.086887

Solvation input


CPCM Dielectric	-0.02391984Eh
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	-633.51110013	Eh
Nuclear Repulsion	908.46749104	Eh
Electronic Energy	-1541.97859117	Eh
One Electron Energy	-2663.37060084	Eh
Two Electron Energy	1121.39200966	Eh
Potential Energy	-1264.19959616	Eh
Kinetic Energy	630.68849603	Eh
Virial Ratio	2.00447543
Dispersion correction	-0.011634534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04055	0.71494	0.75549
y	-10.70602	9.91723	-0.78879
z	-0.62630	1.78450	1.15821
μ [Debye]			4.04649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.51110013	Eh
Final Single Point Energy	-633.52273467
CPCM Dielectric	-0.02391984	Eh
Nuclear Repulsion	908.46749104	Eh
Dispersion correction	-0.011634534	Eh

Report data

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