Formetanate_CONF5_octanol

Title:	Formetanate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383390
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Formetanate_CONF5_octanol
O	2.404372	0.531868	-0.860828
O	3.165830	-0.123143	1.167249
N	-4.315379	-1.317405	-0.049215
N	-2.221190	-0.483646	-0.532768
N	4.513317	-0.102569	-0.655591
C	-1.186570	0.365403	-0.181409
C	1.170199	0.860074	-0.335084
C	0.100396	0.038576	-0.627664
C	-1.348374	1.549943	0.549300
C	1.017456	2.022548	0.405541
C	-0.256492	2.354191	0.840422
C	-3.212961	-0.630673	0.270512
C	-4.450409	-1.947310	-1.340472
C	-5.291299	-1.668972	0.953516
C	3.358303	0.081060	-0.011084
C	5.679901	-0.614945	0.020803
H	0.247371	-0.861925	-1.211601
H	-2.334945	1.864457	0.866653
H	1.863793	2.663848	0.614961
H	-0.403596	3.266425	1.404683
H	-3.229379	-0.216310	1.281348
H	-3.944313	-1.362218	-2.104224
H	-5.506388	-2.016462	-1.599565
H	-4.030040	-2.956942	-1.345668
H	-5.099773	-1.123550	1.875661
H	-5.265472	-2.737888	1.180423
H	-6.297477	-1.419288	0.613341
H	4.556752	0.066718	-1.647701
H	5.944537	-0.003173	0.882969
H	6.514212	-0.592827	-0.674715
H	5.543498	-1.644488	0.355230

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	C15	1.354724
O1	C7	1.381054
O2	C15	1.211286
N3	C12	1.337592
N3	C13	1.443038
N3	C14	1.442737
N4	C6	1.383754
N4	C12	1.284712
N5	C16	1.442552
N5	C15	1.335352
N5	H28	1.007386
C6	C9	1.401161
C6	C8	1.400800
C7	C8	1.380196
C7	C10	1.386795
C8	H17	1.083276
C9	H18	1.083030
C9	C11	1.387002
C10	H19	1.082316
C10	C11	1.386381
C11	H20	1.082682
C12	H21	1.092591
C13	H24	1.093661
C13	H23	1.089497
C13	H22	1.087098
C14	H26	1.093039
C14	H27	1.091080
C14	H25	1.088356
C16	H31	1.091057
C16	H29	1.089783
C16	H30	1.086420

Solvation input


CPCM Dielectric	-0.03456092Eh
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	-743.01115689	Eh
Nuclear Repulsion	1041.42593940	Eh
Electronic Energy	-1784.43709629	Eh
One Electron Energy	-3077.28348690	Eh
Two Electron Energy	1292.84639061	Eh
Potential Energy	-1482.81911738	Eh
Kinetic Energy	739.80796049	Eh
Virial Ratio	2.00432977
Dispersion correction	-0.010408355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41751	9.19913	-1.21838
y	-6.74860	6.25502	-0.49358
z	0.80356	-1.27068	-0.46712
μ [Debye]			3.54604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.01115689	Eh
Final Single Point Energy	-743.02156525
CPCM Dielectric	-0.03456092	Eh
Nuclear Repulsion	1041.4259394	Eh
Dispersion correction	-0.010408355	Eh

Report data

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