Se_18_P_1_18_O_P_1_18_O_opt_orca

Title:	Se_18_P_1_18_O_P_1_18_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487877
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
Se_18_P_1_18_O_P_1_18_O_opt_orca
N	1.674453	-0.702159	0.095857
C	3.040665	-0.307197	-0.287460
C	3.076397	1.190545	-0.585140
C	3.905328	-0.584974	0.942493
C	3.589742	-1.095274	-1.482086
Se	0.352124	-0.531930	-1.193251
N	-1.060123	-0.018852	-0.156625
C	-1.813057	-1.040866	0.633798
C	-0.867152	-2.106926	1.213620
C	-2.504324	-0.455697	1.873898
C	-2.854879	-1.750605	-0.240897
C	-1.509331	1.395037	-0.317298
C	-2.987548	1.495689	-0.721483
C	-0.753983	2.136410	-1.437641
C	-1.234071	2.210498	0.957847
O	0.076038	-2.045529	-1.702703
H	1.673146	-1.657966	0.443756
H	4.106226	1.526082	-0.714256
H	2.636768	1.757346	0.236747
H	2.543746	1.447426	-1.502713
H	4.939479	-0.286322	0.765362
H	3.911619	-1.648802	1.190553
H	3.533594	-0.038035	1.809138
H	3.531484	-2.170223	-1.304836
H	3.038401	-0.885658	-2.400737
H	4.634922	-0.842446	-1.668209
H	-0.413280	-2.735239	0.451359
H	-1.446955	-2.770181	1.856808
H	-0.095540	-1.648782	1.832739
H	-3.258510	0.298752	1.666712
H	-1.782589	-0.037196	2.574410
H	-3.017059	-1.271225	2.385446
H	-2.376624	-2.227598	-1.093782
H	-3.367103	-2.524670	0.334445
H	-3.615414	-1.066919	-0.613906
H	-3.675997	1.071221	0.003222
H	-3.262284	2.545757	-0.835900
H	-3.162896	1.001204	-1.677515
H	0.311131	2.263573	-1.240602
H	-1.173044	3.141148	-1.502581
H	-0.878693	1.681954	-2.421222
H	-1.396000	3.273482	0.770154
H	-1.871377	1.938805	1.792926
H	-0.197531	2.076241	1.269653

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	H17	1.017154
N1	C2	1.472909
N1	Se6	1.854543
C2	C4	1.528917
C2	C3	1.527456
C2	C5	1.532867
C3	H20	1.091625
C3	H18	1.090781
C3	H19	1.090887
C4	H23	1.090139
C4	H21	1.090888
C4	H22	1.092384
C5	H24	1.091021
C5	H26	1.091313
C5	H25	1.091712
Se6	O16	1.620724
Se6	N7	1.825454
N7	C8	1.495390
N7	C12	1.492208
C8	C10	1.535617
C8	C9	1.538640
C8	C11	1.534345
C9	H28	1.090766
C9	H29	1.090224
C9	H27	1.087115
C10	H30	1.086700
C10	H31	1.089386
C10	H32	1.090717
C11	H33	1.087963
C11	H35	1.088566
C11	H34	1.092048
C12	C14	1.541218
C12	C15	1.538421
C12	C13	1.535781
C13	H37	1.091427
C13	H38	1.090532
C13	H36	1.085971
C14	H39	1.090625
C14	H40	1.090563
C14	H41	1.090649
C15	H42	1.091506
C15	H43	1.085050
C15	H44	1.090717

Total SCF energy

	Value	Units
Total Energy	-3057.87672542	Eh
Nuclear Repulsion	1877.29128200	Eh
Electronic Energy	-4935.16800742	Eh
One Electron Energy	-7970.89526003	Eh
Two Electron Energy	3035.72725262	Eh
Potential Energy	-6108.58953446	Eh
Kinetic Energy	3050.71280905	Eh
Virial Ratio	2.00234828

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17861	5.44000	0.26139
y	11.28244	-10.25454	1.02790
z	20.64843	-20.00742	0.64101
μ [Debye]			3.14998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3057.87672542	Eh
Dispersion correction	-0.03208693	Eh
Final Single Point Energy	-3057.83311044	Eh
Nuclear Repulsion	1877.291282	Eh

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