phenamacril_CONF3_gas

Title:	phenamacril_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396688
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_CONF3_gas
O	2.876397	0.351703	0.171246
O	2.255473	-1.668216	-0.553922
N	-0.376746	-2.133809	-0.640247
N	0.286966	2.296351	0.998735
C	-1.869571	-0.366510	-0.104889
C	-0.484715	-0.865555	-0.247091
C	-2.787465	-1.096324	0.647612
C	-2.276997	0.801933	-0.740362
C	0.607557	-0.068095	0.038929
C	-4.095549	-0.656308	0.768194
C	-3.589118	1.230729	-0.628177
C	-4.498692	0.505224	0.126690
C	1.969709	-0.557170	-0.150115
C	4.254740	-0.004695	0.049672
C	5.072967	1.163445	0.545586
C	0.423618	1.234285	0.569928
H	-2.470167	-1.992902	1.165390
H	-1.572055	1.371719	-1.330224
H	-4.798153	-1.217810	1.369096
H	-3.899412	2.137237	-1.129633
H	-5.520937	0.847300	0.218362
H	4.459791	-0.904232	0.634430
H	4.486954	-0.234193	-0.993050
H	0.547131	-2.523603	-0.776190
H	-1.184909	-2.618352	-0.985175
H	6.133333	0.924564	0.466001
H	4.885334	2.061562	-0.041512
H	4.855584	1.387173	1.589262

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	1.428856
O1	C13	1.323407
O2	C13	1.216201
N3	C6	1.332178
N3	H25	1.003436
N3	H24	1.011913
N4	C16	1.153487
C5	C8	1.391072
C5	C7	1.393347
C5	C6	1.478883
C6	C9	1.382320
C7	C10	1.385366
C7	H17	1.082878
C8	C11	1.384960
C8	H18	1.081451
C9	C13	1.459586
C9	C16	1.418445
C10	H19	1.081675
C10	C12	1.386798
C11	C12	1.386905
C11	H20	1.081433
C12	H21	1.081852
C14	C15	1.509959
C14	H22	1.092316
C14	H23	1.092640
C15	H28	1.089298
C15	H27	1.089268
C15	H26	1.089850

Total SCF energy

	Value	Units
Total Energy	-724.52453144	Eh
Nuclear Repulsion	1019.14849190	Eh
Electronic Energy	-1743.67302334	Eh
One Electron Energy	-3005.82520840	Eh
Two Electron Energy	1262.15218506	Eh
Potential Energy	-1445.99787359	Eh
Kinetic Energy	721.47334216	Eh
Virial Ratio	2.00422911
Dispersion correction	-0.010616364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66023	-6.40830	-0.74807
y	-0.54034	-0.91790	-1.45824
z	-0.33053	-0.36315	-0.69368
μ [Debye]			4.52360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.52453144	Eh
Final Single Point Energy	-724.5351478
Nuclear Repulsion	1019.1484919	Eh
Dispersion correction	-0.010616364	Eh

Report data

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