phenamacril_CONF7_water

Title:	phenamacril_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
phenamacril_CONF7_water
O	2.635231	-0.560782	0.081429
O	2.712642	1.583409	-0.550917
N	0.224121	-1.655534	0.636652
N	-0.417171	2.876228	-0.681732
C	-1.670874	-0.325890	0.155968
C	-0.199062	-0.482964	0.208010
C	-2.302010	0.019677	-1.036033
C	-2.428965	-0.557709	1.301314
C	0.619536	0.581992	-0.165148
C	-3.682709	0.134201	-1.078347
C	-3.808663	-0.426926	1.256146
C	-4.436737	-0.083932	0.066995
C	2.073495	0.598430	-0.234202
C	4.070875	-0.661040	0.064198
C	4.435811	-2.033935	0.566561
C	0.027659	1.831201	-0.458655
H	-1.719466	0.180773	-1.933867
H	-1.943527	-0.821037	2.232428
H	-4.169834	0.391736	-2.009102
H	-4.392084	-0.594659	2.151361
H	-5.513880	0.011538	0.032101
H	4.431698	-0.505804	-0.954026
H	4.499874	0.113225	0.701899
H	1.204910	-1.861226	0.748548
H	-0.440649	-2.386272	0.837554
H	4.027803	-2.819921	-0.068672
H	5.520897	-2.134400	0.564975
H	4.088488	-2.192564	1.587655

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	C14	1.439244
O1	C13	1.326251
O2	C13	1.216142
N3	H24	1.008354
N3	H25	1.008097
N3	C6	1.318233
N4	C16	1.157462
C5	C6	1.481084
C5	C8	1.392932
C5	C7	1.392342
C6	C9	1.394088
C7	C10	1.386087
C7	H17	1.082319
C8	C11	1.386619
C8	H18	1.082573
C9	C16	1.413148
C9	C13	1.455691
C10	C12	1.388506
C10	H19	1.081628
C11	C12	1.387877
C11	H20	1.081630
C12	H21	1.081928
C14	H23	1.090958
C14	H22	1.091362
C14	C15	1.506781
C15	H27	1.089728
C15	H26	1.089847
C15	H28	1.090151

Solvation input


CPCM Dielectric	-0.05197103Eh
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	-724.53809721	Eh
Nuclear Repulsion	1023.84449416	Eh
Electronic Energy	-1748.38259137	Eh
One Electron Energy	-3015.09433756	Eh
Two Electron Energy	1266.71174619	Eh
Potential Energy	-1445.95468167	Eh
Kinetic Energy	721.41658446	Eh
Virial Ratio	2.00432692
Dispersion correction	-0.011192841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28484	-5.75575	-0.47091
y	-12.01736	6.95077	-5.06659
z	3.45773	-1.96367	1.49406
μ [Debye]			13.47975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.53809721	Eh
Final Single Point Energy	-724.54929005
CPCM Dielectric	-0.05197103	Eh
Nuclear Repulsion	1023.84449416	Eh
Dispersion correction	-0.011192841	Eh

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