Se_40_P_1_40_O_P_1_40_O_hess_orca

Title:	Se_40_P_1_40_O_P_1_40_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488176
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16OP2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Se_40_P_1_40_O_P_1_40_O_hess_orca
O	1.646869	1.744614	0.247702
Se	0.770871	0.453075	-0.238566
P	-1.034864	0.269660	1.287405
C	-1.853127	1.856279	0.914095
C	-1.149825	3.030765	1.192213
C	-1.762972	4.263055	1.036222
C	-3.085657	4.341457	0.625437
C	-3.795925	3.178296	0.370103
C	-3.185289	1.941567	0.511202
C	-1.959592	-0.961221	0.305396
C	-2.258572	-2.169756	0.931665
C	-2.920631	-3.177074	0.245274
C	-3.283962	-2.988112	-1.078794
C	-2.986065	-1.790442	-1.715814
C	-2.326881	-0.783329	-1.030654
P	1.712335	-1.441491	0.786461
C	3.373906	-1.278273	0.057896
C	4.229744	-0.221048	0.370372
C	5.487502	-0.152652	-0.206197
C	5.900081	-1.127684	-1.103444
C	5.051804	-2.176702	-1.425700
C	3.794731	-2.252645	-0.846123
H	-0.118797	2.985875	1.517837
H	-1.203249	5.165856	1.241536
H	-3.563731	5.305543	0.512636
H	-4.831472	3.230141	0.060300
H	-3.756027	1.043571	0.314846
H	-1.969416	-2.322426	1.964162
H	-3.149476	-4.109117	0.744531
H	-3.798695	-3.773212	-1.616920
H	-3.266143	-1.641646	-2.750320
H	-2.106327	0.149288	-1.535212
H	1.952830	-0.726098	1.982971
H	3.907330	0.553324	1.052602
H	6.145923	0.669328	0.041516
H	6.883490	-1.070077	-1.551248
H	5.370444	-2.939405	-2.123838
H	3.138734	-3.079283	-1.091349

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Se2	1.634595
Se2	P3	2.371267
Se2	P16	2.350833
P3	C4	1.823808
P3	C10	1.826070
C4	C9	1.394365
C4	C5	1.396925
C5	H23	1.082157
C5	C6	1.385215
C6	H24	1.081893
C6	C7	1.387223
C7	H25	1.082008
C7	C8	1.386586
C8	C9	1.386465
C8	H26	1.082138
C9	H27	1.081986
C10	C15	1.396988
C10	C11	1.393614
C11	C12	1.387135
C11	H28	1.083037
C12	H29	1.081819
C12	C13	1.385955
C13	H30	1.082087
C13	C14	1.388867
C14	C15	1.385007
C14	H31	1.082029
C15	H32	1.083050
P16	C17	1.821611
P16	H33	1.414659
C17	C18	1.395645
C17	C22	1.394182
C18	H34	1.081222
C18	C19	1.385303
C19	H35	1.081911
C19	C20	1.387790
C20	H36	1.082100
C20	C21	1.387033
C21	H37	1.081963
C21	C22	1.386329
C22	H38	1.083420

Total SCF energy

	Value	Units
Total Energy	-3851.41820618	Eh
Nuclear Repulsion	2518.93087450	Eh
Electronic Energy	-6370.34908068	Eh
One Electron Energy	-10345.12629939	Eh
Two Electron Energy	3974.77721871	Eh
Potential Energy	-7694.03887935	Eh
Kinetic Energy	3842.62067318	Eh
Virial Ratio	2.00228946

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.42216	8.72452	-0.69764
y	-4.27278	3.38074	-0.89203
z	-0.84234	0.26634	-0.57601
μ [Debye]			3.22939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3851.41820618	Eh
Dispersion correction	-0.0318392	Eh
Final Single Point Energy	-3851.39780996	Eh
Nuclear Repulsion	2518.9308745	Eh
Zero point vibrational energy	0.29747923	Eh


Total enthalpy	-3851.07880038	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03220668	Eh
Rotational entropy	0.01682519	Eh
Translational entropy	0.02079597	Eh
Final entropy	0.06982784	Eh
Final Gibbs free energy	-3851.14862822	Eh

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