Se_40_R_1_40_R_1_40_sp_orca

Title:	Se_40_R_1_40_R_1_40_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488181
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16P2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

37
Se_40_R_1_40_R_1_40_sp_orca
C	3.151636	1.309443	-0.540206
P	1.447310	1.719371	-0.300004
Se	0.792523	-0.331032	0.962832
P	-1.203161	-0.485522	0.352061
C	-1.960962	-2.036175	0.282070
C	-3.362444	-2.114832	0.458721
C	-3.964023	-3.352418	0.471060
C	-3.193195	-4.503384	0.311309
C	-1.809609	-4.429353	0.142619
C	-1.183229	-3.205151	0.133954
C	-2.127605	0.914226	-0.078457
C	-3.083069	0.814550	-1.113693
C	-3.779085	1.942410	-1.489203
C	-3.545160	3.154001	-0.841381
C	-2.604755	3.254122	0.183333
C	-1.882305	2.145497	0.563423
C	4.155945	1.636244	0.387680
C	5.477147	1.385947	0.082884
C	5.808450	0.803357	-1.138621
C	4.823367	0.472751	-2.063751
C	3.498481	0.725603	-1.772503
H	1.570330	2.438777	0.912446
H	-3.957436	-1.225160	0.617704
H	-5.031947	-3.430671	0.619658
H	-3.675786	-5.471885	0.323011
H	-1.229836	-5.332683	0.015314
H	-0.111930	-3.149364	-0.009606
H	-3.250673	-0.120377	-1.632756
H	-4.501390	1.885998	-2.291671
H	-4.103721	4.031971	-1.138338
H	-2.450278	4.198315	0.686445
H	-1.181120	2.216029	1.385604
H	3.901154	2.097877	1.333330
H	6.254300	1.647019	0.787520
H	6.847125	0.612636	-1.373588
H	5.096237	0.033106	-3.012820
H	2.734342	0.491928	-2.504382

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C17	1.405848
C1	P2	1.769312
C1	C21	1.407028
P2	H22	1.415173
Se3	P4	2.092764
P4	C5	1.727335
P4	C11	1.731831
C5	C6	1.414759
C5	C10	1.411847
C6	H23	1.082039
C6	C7	1.376106
C7	H24	1.081049
C7	C8	1.394424
C8	H25	1.082139
C8	C9	1.395796
C9	H26	1.080902
C9	C10	1.375172
C10	H27	1.082314
C11	C12	1.412289
C11	C16	1.410039
C12	C13	1.377503
C12	H28	1.082407
C13	C14	1.393681
C13	H29	1.081139
C14	H30	1.082130
C14	C15	1.394426
C15	H31	1.080965
C15	C16	1.376754
C16	H32	1.082874
C17	C18	1.378813
C17	H33	1.082718
C18	C19	1.393286
C18	H34	1.081035
C19	H35	1.081864
C19	C20	1.391242
C20	H36	1.080961
C20	C21	1.379885
C21	H37	1.083586

Total SCF energy

	Value	Units
Total Energy	-3775.87097429	Eh
Nuclear Repulsion	2265.84313846	Eh
Electronic Energy	-6041.71411276	Eh
One Electron Energy	-9688.00513258	Eh
Two Electron Energy	3646.29101982	Eh
Potential Energy	-7547.70339427	Eh
Kinetic Energy	3771.83241997	Eh
Virial Ratio	2.00107071
MP2 Energy	-3777.7696661	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.27067	9.04254	-2.22813
y	3.16943	-3.57690	-0.40747
z	-14.90708	14.50107	-0.40601
μ [Debye]			5.84913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3775.87097429	Eh
Dispersion correction	-0.04388092	Eh
Final Single Point Energy	-3777.81354702	Eh
Nuclear Repulsion	2265.84313846	Eh
MP2 Energy	-3777.7696661	Eh

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