phenamacril_CONF2_water

Title:	phenamacril_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396682
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_CONF2_water
O	2.866758	0.301618	0.251121
O	2.288448	-1.599676	-0.779536
N	-0.398919	-1.948133	-1.160201
N	0.320606	2.251432	0.969157
C	-1.866011	-0.332755	-0.235146
C	-0.492747	-0.812700	-0.499516
C	-2.262819	0.004506	1.056727
C	-2.782248	-0.256127	-1.282708
C	0.614139	-0.077073	-0.074572
C	-3.563589	0.419981	1.294577
C	-4.078404	0.171641	-1.040437
C	-4.470763	0.509509	0.247301
C	1.976977	-0.548188	-0.245141
C	4.262102	-0.027240	0.134895
C	5.048225	1.085719	0.778780
C	0.432305	1.199113	0.499510
H	-1.567502	-0.080197	1.881698
H	-2.481134	-0.512074	-2.290665
H	-3.868911	0.670358	2.301588
H	-4.781581	0.239706	-1.859594
H	-5.484496	0.837407	0.435712
H	4.458124	-0.978948	0.631962
H	4.527170	-0.132042	-0.918867
H	0.504192	-2.330517	-1.402063
H	-1.227776	-2.473074	-1.391289
H	4.872391	2.041991	0.286094
H	4.809516	1.188316	1.837345
H	6.111254	0.860443	0.697914

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	1.438277
O1	C13	1.326709
O2	C13	1.219926
N3	C6	1.317010
N3	H25	1.007953
N3	H24	1.010111
N4	C16	1.157765
C5	C7	1.392888
C5	C6	1.478544
C5	C8	1.393825
C6	C9	1.395321
C7	C10	1.386072
C7	H17	1.082228
C8	H18	1.082661
C8	C11	1.386254
C9	C13	1.452023
C9	C16	1.411129
C10	H19	1.081657
C10	C12	1.388440
C11	C12	1.387937
C11	H20	1.081716
C12	H21	1.081975
C14	C15	1.507068
C14	H22	1.091443
C14	H23	1.091631
C15	H28	1.089642
C15	H27	1.089985
C15	H26	1.090006

Solvation input


CPCM Dielectric	-0.03847836Eh
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	-724.54123279	Eh
Nuclear Repulsion	1018.86514818	Eh
Electronic Energy	-1743.40638096	Eh
One Electron Energy	-3005.68094125	Eh
Two Electron Energy	1262.27456029	Eh
Potential Energy	-1445.95665572	Eh
Kinetic Energy	721.41542293	Eh
Virial Ratio	2.00433288
Dispersion correction	-0.010644062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53044	-6.83364	-1.30319
y	-0.58515	-1.74584	-2.33099
z	0.36044	-1.48313	-1.12269
μ [Debye]			7.36344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.54123279	Eh
Final Single Point Energy	-724.55187685
CPCM Dielectric	-0.03847836	Eh
Nuclear Repulsion	1018.86514818	Eh
Dispersion correction	-0.010644062	Eh

Report data

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