Se_25_P_1_25_O_P_1_25_O_opt_orca

Title:	Se_25_P_1_25_O_P_1_25_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487973
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Se_25_P_1_25_O_P_1_25_O_opt_orca
N	1.578056	-1.575945	1.483975
C	2.224788	-0.866626	0.455744
C	3.139406	0.130595	0.791381
C	3.760016	0.870782	-0.202960
C	3.498195	0.608761	-1.540157
C	2.605416	-0.398793	-1.876156
C	1.960729	-1.124719	-0.887635
Se	0.342229	-0.638919	2.483070
N	-0.881567	-0.172548	1.169282
C	-1.077122	1.217022	0.963166
C	-0.046002	2.045357	0.533185
C	-0.275110	3.403164	0.355621
C	-1.532875	3.936624	0.586149
C	-2.566182	3.107984	1.004375
C	-2.339107	1.756366	1.199820
C	-1.329448	-1.097472	0.210058
C	-1.462214	-0.716195	-1.127319
C	-1.861231	-1.637156	-2.080431
C	-2.115665	-2.955909	-1.730844
C	-1.992018	-3.333380	-0.403503
C	-1.621717	-2.415955	0.568290
O	-0.331571	-1.821245	3.334288
H	1.207588	-2.480864	1.205971
H	3.374887	0.311515	1.832725
H	4.465200	1.644742	0.070279
H	3.991179	1.181077	-2.314380
H	2.394546	-0.614016	-2.915317
H	1.238622	-1.885543	-1.157132
H	0.930682	1.629203	0.317821
H	0.533386	4.040237	0.022372
H	-1.709926	4.993811	0.439659
H	-3.549952	3.518783	1.188825
H	-3.135107	1.105135	1.536336
H	-1.242909	0.300642	-1.424108
H	-1.962134	-1.319782	-3.110190
H	-2.419342	-3.674324	-2.480015
H	-2.208729	-4.351224	-0.106148
H	-1.584896	-2.721288	1.603903

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	C2	1.406647
N1	Se8	1.844851
N1	H23	1.016568
C2	C3	1.394141
C2	C7	1.393200
C3	H24	1.082858
C3	C4	1.386271
C4	H25	1.082108
C4	C5	1.387552
C5	H26	1.081665
C5	C6	1.387485
C6	H27	1.081962
C6	C7	1.385555
C7	H28	1.083014
Se8	O22	1.605140
Se8	N9	1.855052
N9	C10	1.418320
N9	C16	1.405771
C10	C15	1.392660
C10	C11	1.390766
C11	H29	1.083272
C11	C12	1.388402
C12	H30	1.081935
C12	C13	1.385531
C13	C14	1.388985
C13	H31	1.081874
C14	C15	1.384425
C14	H32	1.081934
C15	H33	1.082109
C16	C17	1.396988
C16	C21	1.397193
C17	H34	1.081728
C17	C18	1.384127
C18	H35	1.082271
C18	C19	1.387825
C19	C20	1.385499
C19	H36	1.081479
C20	C21	1.386785
C20	H37	1.082308
C21	H38	1.080314

Total SCF energy

	Value	Units
Total Energy	-3278.76473119	Eh
Nuclear Repulsion	2308.52566143	Eh
Electronic Energy	-5587.29039262	Eh
One Electron Energy	-9127.06501829	Eh
Two Electron Energy	3539.77462567	Eh
Potential Energy	-6549.15577399	Eh
Kinetic Energy	3270.39104280	Eh
Virial Ratio	2.00256045

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47825	3.77471	0.29646
y	9.07293	-8.05806	1.01486
z	-33.69131	32.38137	-1.30994
μ [Debye]			4.27882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3278.76473119	Eh
Dispersion correction	-0.03283539	Eh
Final Single Point Energy	-3278.73465321	Eh
Nuclear Repulsion	2308.52566143	Eh

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