mepanipyrim_CONF2_octanol

Title:	mepanipyrim_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396054
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
mepanipyrim_CONF2_octanol
N	1.131768	-0.635900	0.006199
N	-0.313441	1.189516	-0.000062
N	-1.092700	-1.049169	0.005313
C	2.382286	-0.026403	0.002835
C	-0.130190	-0.126527	0.003610
C	-1.563292	1.636219	-0.003059
C	3.491139	-0.883113	0.002155
C	2.606710	1.353173	0.000117
C	-2.641401	0.760253	-0.001813
C	-2.341601	-0.597194	0.003622
C	4.778677	-0.378287	-0.001513
C	3.906078	1.842813	-0.003623
C	-1.770364	3.114155	-0.005654
C	5.000985	0.993062	-0.004555
C	-3.389433	-1.569437	-0.000166
C	-4.284550	-2.375238	0.000099
C	-5.359134	-3.346848	-0.001480
H	1.147147	-1.645950	0.008731
H	3.340736	-1.957031	0.004355
H	1.777875	2.041319	0.000796
H	-3.662661	1.112859	-0.005057
H	5.614659	-1.066346	-0.002075
H	4.053717	2.915690	-0.005792
H	-2.316567	3.428564	0.885237
H	-0.819953	3.642721	-0.032982
H	-2.364710	3.421044	-0.867536
H	6.007876	1.389115	-0.007588
H	-5.432631	-3.841376	-0.971110
H	-5.190271	-4.116798	0.752195
H	-6.318258	-2.872408	0.207262

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C4	1.391148
N1	C5	1.360884
N1	H18	1.010170
N2	C5	1.328745
N2	C6	1.327283
N3	C10	1.328171
N3	C5	1.333303
C4	C8	1.397714
C4	C7	1.401252
C6	C9	1.389114
C6	C13	1.492374
C7	C11	1.382974
C7	H19	1.084401
C8	C12	1.388567
C8	H20	1.077271
C9	C10	1.390170
C9	H21	1.080423
C10	C15	1.429413
C11	H22	1.082724
C11	C14	1.389255
C12	C14	1.385965
C12	H23	1.082990
C13	H25	1.087846
C13	H26	1.090994
C13	H24	1.091273
C14	H27	1.081987
C15	C16	1.204388
C16	C17	1.448710
C17	H28	1.090936
C17	H29	1.090580
C17	H30	1.090223

Solvation input


CPCM Dielectric	-0.02043510Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-705.60133508	Eh
Nuclear Repulsion	1045.17385563	Eh
Electronic Energy	-1750.77519071	Eh
One Electron Energy	-3028.28282987	Eh
Two Electron Energy	1277.50763916	Eh
Potential Energy	-1408.07066070	Eh
Kinetic Energy	702.46932563	Eh
Virial Ratio	2.00445857
Dispersion correction	-0.009679609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91806	2.63002	-1.28804
y	2.28105	-2.41384	-0.13279
z	-0.03216	0.02875	-0.00341
μ [Debye]			3.29131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.60133508	Eh
Final Single Point Energy	-705.61101469
CPCM Dielectric	-0.0204351	Eh
Nuclear Repulsion	1045.17385563	Eh
Dispersion correction	-0.009679609	Eh

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