Si_25_P_1_25_O_P_1_25_O_hess_orca

Title:	Si_25_P_1_25_O_P_1_25_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488464
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2OSi
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Si_25_P_1_25_O_P_1_25_O_hess_orca
N	1.584333	0.199414	0.347636
C	2.969528	0.315489	0.540911
C	3.505759	1.582337	0.767141
C	4.866685	1.747786	0.961659
C	5.717632	0.654461	0.933825
C	5.183306	-0.606005	0.710449
C	3.824002	-0.786298	0.514462
Si	0.659017	-1.189577	0.032173
N	-0.976443	-0.688886	-0.128547
C	-2.092987	-1.549012	-0.311349
C	-1.948666	-2.938144	-0.284263
C	-3.054197	-3.753094	-0.457245
C	-4.318368	-3.218590	-0.657475
C	-4.460290	-1.842564	-0.686788
C	-3.363218	-1.011074	-0.518235
C	-1.238135	0.712659	-0.072531
C	-1.135217	1.486114	-1.222232
C	-1.359608	2.853729	-1.160830
C	-1.688832	3.451117	0.047150
C	-1.799285	2.677529	1.194241
C	-1.574726	1.310202	1.136581
O	1.190572	-2.610307	-0.069809
H	1.105591	1.086350	0.401453
H	2.853078	2.448096	0.790385
H	5.260102	2.740873	1.134830
H	6.780840	0.781900	1.084424
H	5.832369	-1.471577	0.687251
H	3.432789	-1.780014	0.342692
H	-0.977997	-3.390958	-0.136777
H	-2.916912	-4.826208	-0.433081
H	-5.175494	-3.864663	-0.789506
H	-5.434421	-1.398030	-0.843510
H	-3.512926	0.058699	-0.549776
H	-0.882498	1.010547	-2.161442
H	-1.275374	3.452121	-2.058081
H	-1.860703	4.517997	0.094598
H	-2.058138	3.139706	2.137453
H	-1.661366	0.697873	2.025163

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	1.403422
N1	Si8	1.698535
N1	H23	1.009329
C2	C3	1.394140
C2	C7	1.394547
C3	H24	1.084468
C3	C4	1.384677
C4	C5	1.385729
C4	H25	1.082121
C5	H26	1.081357
C5	C6	1.387147
C6	H27	1.082144
C6	C7	1.385144
C7	H28	1.081676
Si8	O22	1.520337
Si8	N9	1.717921
N9	C10	1.421233
N9	C16	1.426867
C10	C15	1.394871
C10	C11	1.396871
C11	C12	1.384292
C11	H29	1.081199
C12	H30	1.082130
C12	C13	1.387053
C13	C14	1.383636
C13	H31	1.081438
C14	C15	1.386850
C14	H32	1.082175
C15	H33	1.080658
C16	C17	1.389474
C16	C21	1.390073
C17	H34	1.082657
C17	C18	1.387261
C18	H35	1.081771
C18	C19	1.387255
C19	H36	1.081676
C19	C20	1.387968
C20	H37	1.081786
C20	C21	1.386843
C21	H38	1.082604

Total SCF energy

	Value	Units
Total Energy	-1167.58164335	Eh
Nuclear Repulsion	1781.85046574	Eh
Electronic Energy	-2949.43210910	Eh
One Electron Energy	-5133.74354053	Eh
Two Electron Energy	2184.31143144	Eh
Potential Energy	-2327.71178341	Eh
Kinetic Energy	1160.13014006	Eh
Virial Ratio	2.00642299

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55765	0.74953	-0.80812
y	6.26642	-4.22234	2.04409
z	0.54319	-0.42489	0.11830
μ [Debye]			5.59504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1167.58164335	Eh
Dispersion correction	-0.02989979	Eh
Final Single Point Energy	-1167.55316049	Eh
Nuclear Repulsion	1781.85046574	Eh
Zero point vibrational energy	0.31025545	Eh


Total enthalpy	-1167.22366446	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0275895	Eh
Rotational entropy	0.01653088	Eh
Translational entropy	0.02044791	Eh
Final entropy	0.06456829	Eh
Final Gibbs free energy	-1167.28823275	Eh

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