phenamacril_CONF1_gas

Title:	phenamacril_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396689
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_gas
O	2.849022	0.701644	-0.123760
O	2.350450	-1.448846	-0.494583
N	-0.241834	-2.093967	-0.387766
N	0.152760	2.566746	0.535090
C	-1.835509	-0.362776	-0.064717
C	-0.425307	-0.790103	-0.187478
C	-2.679195	-1.022785	0.826244
C	-2.338434	0.668498	-0.851510
C	0.616611	0.111526	-0.074424
C	-4.008061	-0.646650	0.935167
C	-3.670555	1.032265	-0.748692
C	-4.505796	0.378803	0.145236
C	2.002526	-0.308942	-0.250733
C	4.247524	0.441076	-0.257385
C	4.854895	-0.104091	1.017894
C	0.355215	1.464938	0.259912
H	-2.288317	-1.810269	1.458515
H	-1.691044	1.182029	-1.549122
H	-4.652894	-1.150504	1.642541
H	-4.054756	1.832652	-1.366089
H	-5.543771	0.671882	0.229359
H	4.429378	-0.234046	-1.095169
H	4.680121	1.409819	-0.503537
H	0.702022	-2.439565	-0.503671
H	-1.024949	-2.677269	-0.618504
H	5.934566	-0.195420	0.893881
H	4.671909	0.563432	1.859357
H	4.464280	-1.090356	1.261779

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	1.428831
O1	C13	1.324372
O2	C13	1.216509
N3	C6	1.331855
N3	H25	1.003369
N3	H24	1.011798
N4	C16	1.153556
C5	C8	1.391224
C5	C7	1.393280
C5	C6	1.478631
C6	C9	1.382501
C7	C10	1.385362
C7	H17	1.082905
C8	C11	1.384718
C8	H18	1.081430
C9	C16	1.418391
C9	C13	1.458985
C10	H19	1.081691
C10	C12	1.386826
C11	C12	1.386992
C11	H20	1.081392
C12	H21	1.081834
C14	C15	1.514082
C14	H23	1.089125
C14	H22	1.091212
C15	H27	1.089555
C15	H26	1.090601
C15	H28	1.088475

Total SCF energy

	Value	Units
Total Energy	-724.52378868	Eh
Nuclear Repulsion	1023.96832438	Eh
Electronic Energy	-1748.49211306	Eh
One Electron Energy	-3015.46499633	Eh
Two Electron Energy	1266.97288328	Eh
Potential Energy	-1445.99903029	Eh
Kinetic Energy	721.47524162	Eh
Virial Ratio	2.00422544
Dispersion correction	-0.010880912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41279	-6.06840	-0.65562
y	-3.75745	2.07229	-1.68516
z	1.44400	-1.84714	-0.40314
μ [Debye]			4.70893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.52378868	Eh
Final Single Point Energy	-724.53466959
Nuclear Repulsion	1023.96832438	Eh
Dispersion correction	-0.010880912	Eh

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