Se_18_P_1_18_O_P_1_18_O_sp_orca

Title:	Se_18_P_1_18_O_P_1_18_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487878
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2OSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

44
Se_18_P_1_18_O_P_1_18_O_sp_orca
N	1.584594	-0.466665	0.479451
C	2.950806	-0.071703	0.096134
C	2.986538	1.426039	-0.201546
C	3.815469	-0.349480	1.326088
C	3.499884	-0.859780	-1.098491
Se	0.262266	-0.296437	-0.809656
N	-1.149981	0.216642	0.226969
C	-1.902915	-0.805372	1.017392
C	-0.957010	-1.871432	1.597215
C	-2.594182	-0.220203	2.257493
C	-2.944737	-1.515111	0.142698
C	-1.599189	1.630531	0.066297
C	-3.077406	1.731182	-0.337888
C	-0.843842	2.371904	-1.054046
C	-1.323930	2.445992	1.341441
O	-0.013820	-1.810036	-1.319108
H	1.583288	-1.422472	0.827351
H	4.016368	1.761576	-0.330661
H	2.546910	1.992840	0.620342
H	2.453888	1.682920	-1.119118
H	4.849620	-0.050828	1.148956
H	3.821761	-1.413308	1.574148
H	3.443736	0.197459	2.192733
H	3.441625	-1.934730	-0.921241
H	2.948543	-0.650164	-2.017143
H	4.545063	-0.606952	-1.284614
H	-0.503138	-2.499745	0.834954
H	-1.536814	-2.534687	2.240403
H	-0.185398	-1.413288	2.216334
H	-3.348368	0.534246	2.050307
H	-1.872447	0.198298	2.958004
H	-3.106918	-1.035731	2.769041
H	-2.466482	-1.992104	-0.710188
H	-3.456962	-2.289177	0.718040
H	-3.705272	-0.831425	-0.230312
H	-3.765855	1.306715	0.386817
H	-3.352142	2.781251	-0.452305
H	-3.252754	1.236698	-1.293920
H	0.221272	2.499066	-0.857008
H	-1.262902	3.376641	-1.118986
H	-0.968552	1.917448	-2.037627
H	-1.485858	3.508975	1.153748
H	-1.961235	2.174298	2.176520
H	-0.287390	2.311735	1.653248

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	1.854542
C2	C4	1.528918
C2	C3	1.527456
C2	C5	1.532867
C3	H20	1.091624
C3	H18	1.090782
C3	H19	1.090888
C4	H23	1.090138
C4	H21	1.090888
C4	H22	1.092384
C5	H24	1.091022
C5	H26	1.091312
C5	H25	1.091713
Se6	O16	1.620724
Se6	N7	1.825454
N7	C8	1.495390
N7	C12	1.492208
C8	C10	1.535618
C8	C9	1.538641
C8	C11	1.534344
C9	H28	1.090766
C9	H29	1.090224
C9	H27	1.087115
C10	H30	1.086700
C10	H31	1.089385
C10	H32	1.090718
C11	H33	1.087964
C11	H35	1.088566
C11	H34	1.092049
C12	C14	1.541218
C12	C15	1.538420
C12	C13	1.535780
C13	H37	1.091428
C13	H38	1.090531
C13	H36	1.085970
C14	H39	1.090625
C14	H40	1.090562
C14	H41	1.090649
C15	H42	1.091505
C15	H43	1.085049
C15	H44	1.090717

Total SCF energy

	Value	Units
Total Energy	-3057.60871733	Eh
Nuclear Repulsion	1873.72323421	Eh
Electronic Energy	-4931.33195153	Eh
One Electron Energy	-7963.81918866	Eh
Two Electron Energy	3032.48723713	Eh
Potential Energy	-6111.81245651	Eh
Kinetic Energy	3054.20373918	Eh
Virial Ratio	2.00111485
MP2 Energy	-3059.36133085	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17861	5.43568	0.25707
y	11.28244	-10.10557	1.17687
z	20.64843	-19.95891	0.68951
μ [Debye]			3.52802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3057.60871733	Eh
Dispersion correction	-0.03515108	Eh
Final Single Point Energy	-3059.39648193	Eh
Nuclear Repulsion	1873.72323421	Eh
MP2 Energy	-3059.36133085	Eh

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