C_40_P_1_40_O_P_1_40_O_hess_orca

Title:	C_40_P_1_40_O_P_1_40_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487192
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16OP2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
C_40_P_1_40_O_P_1_40_O_hess_orca
O	0.417955	2.570483	2.009523
C	0.650840	1.547291	1.428559
P	0.024605	1.227157	-0.310345
C	-1.570846	2.111706	-0.264058
C	-2.796135	1.472251	-0.436726
C	-3.972535	2.206024	-0.477603
C	-3.941920	3.585213	-0.343204
C	-2.724918	4.230314	-0.180242
C	-1.546390	3.502365	-0.151115
C	-0.431193	-0.532626	-0.180562
C	-1.093732	-1.064971	0.926706
C	-1.375310	-2.420393	0.989369
C	-1.011430	-3.255248	-0.058997
C	-0.365214	-2.732521	-1.168664
C	-0.071095	-1.378821	-1.225059
P	1.728038	0.262951	2.282975
C	2.540180	-0.617192	0.903548
C	2.444414	-2.005869	0.883104
C	3.023037	-2.737572	-0.142344
C	3.698510	-2.085956	-1.162577
C	3.803772	-0.701234	-1.150361
C	3.233085	0.028690	-0.120134
H	-2.841676	0.396675	-0.543664
H	-4.916101	1.693664	-0.613520
H	-4.860679	4.156036	-0.373198
H	-2.690011	5.307342	-0.082050
H	-0.605724	4.026086	-0.045815
H	-1.398662	-0.420219	1.742339
H	-1.882234	-2.824494	1.855763
H	-1.234978	-4.313049	-0.009717
H	-0.077258	-3.380314	-1.985851
H	0.459132	-0.977139	-2.079445
H	2.746546	1.191376	2.594222
H	1.898741	-2.515223	1.667437
H	2.938172	-3.816136	-0.147964
H	4.146957	-2.655050	-1.966588
H	4.332349	-0.189262	-1.943718
H	3.321509	1.107860	-0.119922

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	C2	1.199448
P3	C2	1.875751
P3	C10	1.822480
P3	C4	1.824838
C4	C5	1.392857
C4	C9	1.395452
C5	C6	1.387087
C5	H23	1.081838
C6	C7	1.386060
C6	H24	1.082268
C7	H25	1.082061
C7	C8	1.387013
C8	C9	1.385527
C8	H26	1.082058
C9	H27	1.081769
C10	C11	1.395848
C10	C15	1.391650
C11	C12	1.385778
C11	H28	1.083487
C12	H29	1.082085
C12	C13	1.388691
C13	H30	1.082287
C13	C14	1.386434
C14	H31	1.081827
C14	C15	1.386431
C15	H32	1.082804
P16	C17	1.826758
P16	C2	1.881465
P16	H33	1.412872
C17	C22	1.394706
C17	C18	1.392125
C18	H34	1.082764
C18	C19	1.386267
C19	H35	1.081912
C19	C20	1.386269
C20	C21	1.388771
C20	H36	1.082315
C21	H37	1.082093
C21	C22	1.385583
C22	H38	1.082787

Total SCF energy

	Value	Units
Total Energy	-1489.00318348	Eh
Nuclear Repulsion	1995.60339155	Eh
Electronic Energy	-3484.60657503	Eh
One Electron Energy	-6007.16481400	Eh
Two Electron Energy	2522.55823897	Eh
Potential Energy	-2970.67617396	Eh
Kinetic Energy	1481.67299048	Eh
Virial Ratio	2.00494724

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91634	3.94766	0.03132
y	-7.34025	6.10990	-1.23035
z	-6.45081	5.65591	-0.79490
μ [Debye]			3.72406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1489.00318348	Eh
Dispersion correction	-0.03449874	Eh
Final Single Point Energy	-1488.9882675	Eh
Nuclear Repulsion	1995.60339155	Eh
Zero point vibrational energy	0.30274358	Eh


Total enthalpy	-1488.66545802	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02871757	Eh
Rotational entropy	0.01637229	Eh
Translational entropy	0.02052865	Eh
Final entropy	0.06561851	Eh
Final Gibbs free energy	-1488.73107653	Eh

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