mepanipyrim_CONF4_octanol

Title:	mepanipyrim_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396052
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_CONF4_octanol
N	1.129293	-0.632770	-0.007839
N	-0.317386	1.191341	0.001548
N	-1.094100	-1.047795	-0.007437
C	2.379946	-0.023943	-0.002586
C	-0.131675	-0.121077	-0.003647
C	-1.571343	1.636096	0.003850
C	3.488293	-0.881308	-0.015865
C	2.604604	1.355483	0.015811
C	-2.645213	0.760136	-0.000016
C	-2.341601	-0.599876	-0.005493
C	4.776022	-0.377233	-0.010410
C	3.904450	1.844330	0.021152
C	-1.758709	3.115563	0.021954
C	4.998863	0.994061	0.008349
C	-3.388412	-1.572614	-0.007519
C	-4.283358	-2.378596	-0.006075
C	-5.358613	-3.349402	-0.007660
H	1.143571	-1.642762	-0.015895
H	3.337110	-1.955070	-0.030712
H	1.775638	2.043717	0.025619
H	-3.667320	1.108983	-0.000045
H	5.611747	-1.065576	-0.021007
H	4.052942	2.917000	0.035782
H	-1.415671	3.526531	0.973478
H	-1.164418	3.586095	-0.762070
H	-2.801386	3.395940	-0.112926
H	6.005969	1.389617	0.012814
H	-6.148410	-3.057739	0.685499
H	-5.802095	-3.433842	-1.000819
H	-4.997671	-4.335914	0.283849

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	1.390982
N1	C5	1.360841
N1	H18	1.010125
N2	C5	1.325502
N2	C6	1.330496
N3	C10	1.325479
N3	C5	1.336070
C4	C8	1.397722
C4	C7	1.401315
C6	C9	1.385827
C6	C13	1.491394
C7	C11	1.382884
C7	H19	1.084455
C8	C12	1.388740
C8	H20	1.077472
C9	C10	1.393500
C9	H21	1.079999
C10	C15	1.428998
C11	H22	1.082758
C11	C14	1.389409
C12	H23	1.082998
C12	C14	1.385951
C13	H24	1.091773
C13	H26	1.088108
C13	H25	1.090539
C14	H27	1.082011
C15	C16	1.204383
C16	C17	1.448668
C17	H29	1.090950
C17	H30	1.090166
C17	H28	1.090558

Solvation input


CPCM Dielectric	-0.02031999Eh
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	-705.60198011	Eh
Nuclear Repulsion	1045.28155088	Eh
Electronic Energy	-1750.88353099	Eh
One Electron Energy	-3028.49034416	Eh
Two Electron Energy	1277.60681317	Eh
Potential Energy	-1408.07052639	Eh
Kinetic Energy	702.46854627	Eh
Virial Ratio	2.00446060
Dispersion correction	-0.009649534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82163	2.55049	-1.27115
y	2.29555	-2.46359	-0.16804
z	0.06762	-0.05757	0.01006
μ [Debye]			3.25921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.60198011	Eh
Final Single Point Energy	-705.61162965
CPCM Dielectric	-0.02031999	Eh
Nuclear Repulsion	1045.28155088	Eh
Dispersion correction	-0.009649534	Eh

Report data

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