iprovalicarb_CONF519_octanol

Title:	iprovalicarb_CONF519_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398981
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF519_octanol
O	2.018709	-1.824925	-1.617658
O	-0.200265	2.319077	0.139492
O	0.179699	0.896175	-1.573171
N	1.150529	-1.506110	0.452083
N	1.712769	1.204762	0.057429
C	2.612588	0.195994	-0.458222
C	3.848599	0.083844	0.450807
C	1.887854	-1.145332	-0.610367
C	0.120232	-2.534111	0.428641
C	4.729656	-1.093934	0.051125
C	4.657382	1.377326	0.423182
C	-1.234308	-1.855587	0.400861
C	0.296324	-3.497421	1.592455
C	0.527990	1.438785	-0.541856
C	-1.718219	-1.172114	1.512610
C	-1.992458	-1.828973	-0.765570
C	-3.680518	-0.450449	0.289612
C	-2.921321	-0.482911	1.456539
C	-3.196868	-1.142398	-0.819045
C	-1.498345	2.683254	-0.379705
C	-4.971893	0.309910	0.221609
C	-1.353585	3.711252	-1.484229
C	-2.290921	3.210319	0.796690
H	2.950877	0.470761	-1.462639
H	3.497819	-0.085629	1.475942
H	0.247490	-3.089444	-0.500496
H	5.630701	-1.108798	0.665584
H	5.044662	-1.023874	-0.991996
H	4.235629	-2.056089	0.190269
H	4.081577	2.248593	0.738289
H	5.514825	1.301678	1.093416
H	5.038566	1.576882	-0.580751
H	1.089221	-0.847044	1.215586
H	1.920308	1.655244	0.936081
H	-0.481774	-4.260990	1.577689
H	1.262106	-3.999096	1.525780
H	0.248786	-2.989611	2.557091
H	-1.154896	-1.163777	2.439082
H	-1.635131	-2.346210	-1.648578
H	-3.271909	0.043332	2.336970
H	-3.763791	-1.136762	-1.743185
H	-1.986556	1.785641	-0.767439
H	-5.131667	0.908354	1.118249
H	-4.995228	0.983024	-0.636913
H	-5.826512	-0.362109	0.120265
H	-2.340307	3.999762	-1.848765
H	-0.855468	4.612337	-1.121632
H	-0.792240	3.324979	-2.334647
H	-2.366851	2.470715	1.594612
H	-3.303260	3.453626	0.473506
H	-1.846411	4.118157	1.208947

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	1.222131
O2	C14	1.330227
O2	C20	1.444715
O3	C14	1.216282
N4	H33	1.010477
N4	C9	1.455626
N4	C8	1.342613
N5	C6	1.446784
N5	C14	1.348188
N5	H34	1.008978
C6	H24	1.094893
C6	C7	1.538387
C6	C8	1.532169
C7	C11	1.525775
C7	H25	1.096663
C7	C10	1.524194
C9	C13	1.520999
C9	H26	1.089901
C9	C12	1.515238
C10	H29	1.090489
C10	H28	1.091897
C10	H27	1.090717
C11	H30	1.090848
C11	H31	1.090938
C11	H32	1.092248
C12	C15	1.391866
C12	C16	1.391424
C13	H37	1.091171
C13	H36	1.090348
C13	H35	1.090272
C15	H38	1.084321
C15	C18	1.387660
C16	C19	1.387389
C16	H39	1.083937
C17	C21	1.500140
C17	C19	1.393496
C17	C18	1.392535
C18	H40	1.083975
C19	H41	1.084190
C20	C23	1.513235
C20	C22	1.515819
C20	H42	1.092885
C21	H43	1.089783
C21	H44	1.091186
C21	H45	1.091904
C22	H47	1.091582
C22	H48	1.089737
C22	H46	1.090754
C23	H49	1.090623
C23	H51	1.091657
C23	H50	1.090173

Solvation input


CPCM Dielectric	-0.04582402Eh
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	-1038.16254877	Eh
Nuclear Repulsion	2122.11250075	Eh
Electronic Energy	-3160.27504951	Eh
One Electron Energy	-5630.10338622	Eh
Two Electron Energy	2469.82833671	Eh
Potential Energy	-2071.55867900	Eh
Kinetic Energy	1033.39613023	Eh
Virial Ratio	2.00461238
Dispersion correction	-0.029170936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.08448	-1.52517	-0.44069
y	7.95837	-6.45406	1.50431
z	7.37754	-4.40784	2.96970
μ [Debye]			8.53539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16254877	Eh
Final Single Point Energy	-1038.1917197
CPCM Dielectric	-0.04582402	Eh
Nuclear Repulsion	2122.11250075	Eh
Dispersion correction	-0.029170936	Eh

Report data

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