Formetanate_CONF10_octanol

Title:	Formetanate_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383394
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_CONF10_octanol
O	2.485849	0.657146	0.800251
O	2.991640	0.002759	-1.305783
N	-4.147738	-1.488718	0.080558
N	-1.974829	-0.748064	-0.107946
N	4.485524	-0.197660	0.387915
C	-1.075843	0.297714	0.002813
C	1.197922	0.981565	0.420246
C	0.250659	-0.017908	0.315570
C	-1.399707	1.642874	-0.222577
C	0.880438	2.313788	0.212014
C	-0.432351	2.629403	-0.109147
C	-3.186989	-0.578862	0.279994
C	-3.855952	-2.733155	-0.589030
C	-5.411074	-1.396642	0.771611
C	3.306881	0.136251	-0.143704
C	5.546071	-0.755000	-0.415732
H	0.522700	-1.052623	0.486540
H	-2.406650	1.917664	-0.511775
H	1.638676	3.081830	0.293407
H	-0.702011	3.662528	-0.288462
H	-3.526035	0.314452	0.810223
H	-3.108847	-2.582269	-1.364190
H	-4.764489	-3.114652	-1.053285
H	-3.482020	-3.491531	0.104813
H	-5.538162	-0.402205	1.195798
H	-5.479180	-2.123776	1.585404
H	-6.236915	-1.580184	0.083110
H	4.651661	-0.023345	1.365872
H	6.364362	-1.030353	0.243439
H	5.926063	-0.042015	-1.148771
H	5.221872	-1.652508	-0.942273

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	C7	1.381451
O1	C15	1.355166
O2	C15	1.211456
N3	C14	1.442931
N3	C13	1.442952
N3	C12	1.338152
N4	C6	1.383508
N4	C12	1.283923
N5	H28	1.007168
N5	C16	1.442649
N5	C15	1.335408
C6	C9	1.401836
C6	C8	1.398943
C7	C8	1.381018
C7	C10	1.385271
C8	H17	1.083454
C9	H18	1.083088
C9	C11	1.386320
C10	H19	1.082330
C10	C11	1.387866
C11	H20	1.082690
C12	H21	1.092751
C13	H22	1.087109
C13	H23	1.089271
C13	H24	1.093790
C14	H25	1.088573
C14	H26	1.093445
C14	H27	1.090750
C16	H29	1.086244
C16	H30	1.090911
C16	H31	1.089895

Solvation input


CPCM Dielectric	-0.03542705Eh
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	-743.01119842	Eh
Nuclear Repulsion	1044.42314769	Eh
Electronic Energy	-1787.43434611	Eh
One Electron Energy	-3083.35761457	Eh
Two Electron Energy	1295.92326846	Eh
Potential Energy	-1482.82238788	Eh
Kinetic Energy	739.81118946	Eh
Virial Ratio	2.00432544
Dispersion correction	-0.010461807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.39480	9.09950	-1.29530
y	-7.52770	7.14735	-0.38034
z	0.53964	1.14183	1.68146
μ [Debye]			5.48096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.01119842	Eh
Final Single Point Energy	-743.02166023
CPCM Dielectric	-0.03542705	Eh
Nuclear Repulsion	1044.42314769	Eh
Dispersion correction	-0.010461807	Eh

Report data

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