phenamacril_CONF1_octanol

Title:	phenamacril_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396686
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_CONF1_octanol
O	2.841547	0.685193	-0.159170
O	2.371442	-1.472835	-0.542339
N	-0.279473	-2.126173	-0.435304
N	0.195347	2.496280	0.600225
C	-1.836812	-0.378536	-0.072523
C	-0.436137	-0.835667	-0.211093
C	-2.688973	-1.035405	0.813974
C	-2.321627	0.674340	-0.844641
C	0.623644	0.060087	-0.090729
C	-4.009730	-0.632230	0.934466
C	-3.646167	1.065715	-0.727826
C	-4.490431	0.416508	0.162626
C	2.008553	-0.339726	-0.285652
C	4.254596	0.450751	-0.265604
C	4.847017	-0.033877	1.037648
C	0.372789	1.397807	0.288347
H	-2.318521	-1.848909	1.425534
H	-1.675126	1.175430	-1.553573
H	-4.662733	-1.139191	1.632770
H	-4.019221	1.878296	-1.337190
H	-5.523417	0.726447	0.253526
H	4.465497	-0.241219	-1.082148
H	4.670358	1.419919	-0.537130
H	0.641067	-2.532714	-0.520883
H	-1.079935	-2.716729	-0.596895
H	5.928504	-0.122316	0.925102
H	4.654849	0.670255	1.847737
H	4.463928	-1.011799	1.328519

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	1.436314
O1	C13	1.326776
O2	C13	1.217174
N3	C6	1.319174
N3	H25	1.007774
N3	H24	1.009947
N4	C16	1.155594
C5	C8	1.392753
C5	C7	1.394106
C5	C6	1.479885
C6	C9	1.392838
C7	C10	1.386170
C7	H17	1.083065
C8	C11	1.386083
C8	H18	1.082423
C9	C16	1.412842
C9	C13	1.454585
C10	H19	1.082151
C10	C12	1.388042
C11	C12	1.388221
C11	H20	1.082027
C12	H21	1.082305
C14	C15	1.511388
C14	H23	1.088977
C14	H22	1.090892
C15	H27	1.090401
C15	H26	1.090918
C15	H28	1.089814

Solvation input


CPCM Dielectric	-0.03193294Eh
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	-724.54433473	Eh
Nuclear Repulsion	1023.18454162	Eh
Electronic Energy	-1747.72887635	Eh
One Electron Energy	-3014.27438810	Eh
Two Electron Energy	1266.54551175	Eh
Potential Energy	-1445.96618737	Eh
Kinetic Energy	721.42185264	Eh
Virial Ratio	2.00432823
Dispersion correction	-0.010909478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28669	-6.34965	-1.06297
y	-3.44428	0.92480	-2.51948
z	1.57344	-2.11111	-0.53767
μ [Debye]			7.08371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.54433473	Eh
Final Single Point Energy	-724.55524421
CPCM Dielectric	-0.03193294	Eh
Nuclear Repulsion	1023.18454162	Eh
Dispersion correction	-0.010909478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License