Formetanate_CONF8_water

Title:	Formetanate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383380
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_CONF8_water
O	2.447435	0.075844	0.846988
O	3.139175	0.451512	-1.275044
N	-4.386868	-1.256712	-0.090648
N	-2.127775	-0.782111	-0.179128
N	4.577029	-0.260248	0.327166
C	-1.132691	0.150743	0.063451
C	1.191442	0.577881	0.541620
C	0.165564	-0.315357	0.307838
C	-1.337333	1.536581	0.025623
C	0.988380	1.948925	0.531906
C	-0.291155	2.413868	0.267052
C	-3.319766	-0.515910	0.226556
C	-4.244293	-2.452672	-0.888755
C	-5.624116	-1.107108	0.642538
C	3.385017	0.117419	-0.132768
C	5.734074	-0.320168	-0.535798
H	0.358426	-1.380891	0.324827
H	-2.315321	1.933361	-0.216661
H	1.805167	2.633538	0.719664
H	-0.473117	3.480260	0.235060
H	-3.551228	0.336041	0.869062
H	-3.902367	-3.302536	-0.292450
H	-3.535153	-2.293086	-1.696932
H	-5.208664	-2.707118	-1.324382
H	-6.472998	-1.124439	-0.040490
H	-5.634514	-0.157587	1.173302
H	-5.758184	-1.908107	1.373373
H	4.674984	-0.517670	1.296100
H	6.596405	-0.576675	0.071451
H	5.930781	0.639735	-1.011805
H	5.627624	-1.078405	-1.311328

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	1.386654
O1	C15	1.356728
O2	C15	1.215258
N3	C14	1.445934
N3	C13	1.444861
N3	C12	1.337203
N4	C6	1.385371
N4	C12	1.286967
N5	H28	1.007320
N5	C16	1.444663
N5	C15	1.332315
C6	C9	1.401377
C6	C8	1.400871
C7	C10	1.386034
C7	C8	1.380201
C8	H17	1.082981
C9	H18	1.082865
C9	C11	1.386510
C10	C11	1.386914
C10	H19	1.082169
C11	H20	1.082278
C12	H21	1.091883
C13	H22	1.093052
C13	H23	1.086967
C13	H24	1.088359
C14	H26	1.087846
C14	H27	1.092563
C14	H25	1.089692
C16	H29	1.085432
C16	H31	1.089817
C16	H30	1.089353

Solvation input


CPCM Dielectric	-0.04348589Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-743.00826453	Eh
Nuclear Repulsion	1041.37747321	Eh
Electronic Energy	-1784.38573774	Eh
One Electron Energy	-3077.39038665	Eh
Two Electron Energy	1293.00464891	Eh
Potential Energy	-1482.79898986	Eh
Kinetic Energy	739.79072533	Eh
Virial Ratio	2.00434926
Dispersion correction	-0.010447483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82460	9.41349	-1.41111
y	-5.31115	4.77938	-0.53177
z	-0.27699	2.01411	1.73711
μ [Debye]			5.84700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.00826453	Eh
Final Single Point Energy	-743.01871202
CPCM Dielectric	-0.04348589	Eh
Nuclear Repulsion	1041.37747321	Eh
Dispersion correction	-0.010447483	Eh

Report data

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