phenamacril_CONF4_octanol

Title:	phenamacril_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396684
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_CONF4_octanol
O	2.863826	0.378409	0.007158
O	2.292674	-1.784363	-0.030194
N	-0.403977	-2.294618	-0.048789
N	0.198807	2.410728	0.045461
C	-1.854448	-0.411310	-0.007237
C	-0.482562	-0.980840	-0.021334
C	-2.497953	-0.126198	-1.206200
C	-2.493212	-0.174465	1.204703
C	0.610167	-0.123906	-0.005695
C	-3.781703	0.399425	-1.189458
C	-3.777322	0.350351	1.214216
C	-4.422227	0.637038	0.018845
C	1.980287	-0.607605	-0.012296
C	4.259676	0.038999	-0.000504
C	5.043011	1.326151	0.019607
C	0.378370	1.269588	0.021801
H	-1.996264	-0.307436	-2.148529
H	-1.987845	-0.393705	2.136963
H	-4.281316	0.623291	-2.122960
H	-4.273581	0.535354	2.157958
H	-5.423943	1.046777	0.029111
H	4.494485	-0.573105	0.872952
H	4.491633	-0.543721	-0.894578
H	0.493091	-2.760078	-0.060036
H	-1.242520	-2.853276	-0.057608
H	6.108028	1.093351	0.012664
H	4.831026	1.941751	-0.854995
H	4.836168	1.911204	0.916211

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	1.436543
O1	C13	1.324101
O2	C13	1.217647
N3	C6	1.316413
N3	H25	1.007636
N3	H24	1.010698
N4	C16	1.155423
C5	C7	1.390288
C5	C6	1.485474
C5	C8	1.390293
C6	C9	1.388754
C7	C10	1.387290
C7	H17	1.082831
C8	H18	1.082853
C8	C11	1.387249
C9	C13	1.453010
C9	C16	1.412909
C10	H19	1.082199
C10	C12	1.388066
C11	H20	1.082196
C11	C12	1.388166
C12	H21	1.082325
C14	C15	1.506910
C14	H22	1.092123
C14	H23	1.092124
C15	H28	1.090399
C15	H27	1.090335
C15	H26	1.090186

Solvation input


CPCM Dielectric	-0.03292341Eh
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	-724.54411619	Eh
Nuclear Repulsion	1018.95205360	Eh
Electronic Energy	-1743.49616978	Eh
One Electron Energy	-3005.84464381	Eh
Two Electron Energy	1262.34847402	Eh
Potential Energy	-1445.97510739	Eh
Kinetic Energy	721.43099121	Eh
Virial Ratio	2.00431521
Dispersion correction	-0.010901960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68795	-6.66349	-0.97554
y	-0.17979	-2.30461	-2.48440
z	-0.01292	-0.04120	-0.05412
μ [Debye]			6.78562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.54411619	Eh
Final Single Point Energy	-724.55501815
CPCM Dielectric	-0.03292341	Eh
Nuclear Repulsion	1018.9520536	Eh
Dispersion correction	-0.010901960	Eh

Report data

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