C_25_P_1_25_O_P_1_25_O_sp_orca

Title:	C_25_P_1_25_O_P_1_25_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486990
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16N2O
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
C_25_P_1_25_O_P_1_25_O_sp_orca
N	1.320604	-0.523779	0.182184
C	2.691459	-0.766091	0.063374
C	3.186876	-1.879531	0.745740
C	4.528062	-2.210235	0.686318
C	5.406458	-1.438058	-0.058378
C	4.914811	-0.335517	-0.738114
C	3.572858	0.011377	-0.688070
C	0.605829	0.537106	-0.305748
N	-0.764594	0.450029	-0.063327
C	-1.584303	1.585782	-0.290105
C	-1.254101	2.828325	0.240912
C	-2.086670	3.914117	0.026995
C	-3.260736	3.771872	-0.698177
C	-3.594874	2.530085	-1.215119
C	-2.758847	1.442273	-1.019552
C	-1.406100	-0.755579	0.313685
C	-2.146547	-0.801160	1.491154
C	-2.795296	-1.968756	1.858259
C	-2.701279	-3.101986	1.062194
C	-1.964691	-3.057964	-0.112155
C	-1.327704	-1.887014	-0.494336
O	1.094602	1.483068	-0.875543
H	0.823188	-1.202546	0.735104
H	2.513813	-2.493977	1.333812
H	4.884797	-3.076768	1.227282
H	6.456604	-1.691645	-0.106552
H	5.585771	0.278264	-1.324965
H	3.223227	0.878352	-1.222732
H	-0.346799	2.952838	0.814609
H	-1.816523	4.877820	0.437970
H	-3.910413	4.622104	-0.856710
H	-4.506621	2.404964	-1.784111
H	-3.022452	0.477853	-1.434290
H	-2.213622	0.084429	2.109668
H	-3.370301	-1.995153	2.774297
H	-3.203813	-4.014150	1.354372
H	-1.895792	-3.933871	-0.743324
H	-0.770760	-1.846138	-1.421891

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C8	1.369108
N1	C2	1.397167
N1	H23	1.006910
C2	C3	1.396714
C2	C7	1.394987
C3	C4	1.382634
C3	H24	1.084613
C4	H25	1.082027
C4	C5	1.386510
C5	H26	1.081404
C5	C6	1.385408
C6	C7	1.386967
C6	H27	1.082270
C7	H28	1.076917
C8	N9	1.394421
C8	O22	1.207646
N9	C10	1.418903
N9	C16	1.416742
C10	C11	1.391016
C10	C15	1.390051
C11	H29	1.080661
C11	C12	1.384874
C12	H30	1.081944
C12	C13	1.387278
C13	H31	1.081715
C13	C14	1.385970
C14	H32	1.081984
C14	C15	1.385829
C15	H33	1.082405
C16	C21	1.392548
C16	C17	1.391680
C17	H34	1.082278
C17	C18	1.385252
C18	C19	1.388081
C18	H35	1.081875
C19	H36	1.081643
C19	C20	1.386937
C20	H37	1.081820
C20	C21	1.386701
C21	H38	1.082689

Total SCF energy

	Value	Units
Total Energy	-915.80820168	Eh
Nuclear Repulsion	1647.20571092	Eh
Electronic Energy	-2563.01391260	Eh
One Electron Energy	-4514.02995767	Eh
Two Electron Energy	1951.01604507	Eh
Potential Energy	-1829.23664378	Eh
Kinetic Energy	913.42844210	Eh
Virial Ratio	2.00260530
MP2 Energy	-917.70393105	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45335	0.51461	-0.93874
y	-3.42866	2.29085	-1.13781
z	1.76320	-1.05495	0.70826
μ [Debye]			4.15913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-915.80820168	Eh
Dispersion correction	-0.03335287	Eh
Final Single Point Energy	-917.73728392	Eh
Nuclear Repulsion	1647.20571092	Eh
MP2 Energy	-917.70393105	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License