S_39_P_1_39_F_P_1_39_F_hess_orca

Title:	S_39_P_1_39_F_P_1_39_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487657
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2P2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
S_39_P_1_39_F_P_1_39_F_hess_orca
C	-3.690430	0.524012	-1.851556
C	-2.420013	0.897590	-1.088144
P	-1.659727	-0.643049	-0.415644
C	-2.829049	-1.090190	0.950243
C	-3.279904	0.010828	1.898210
S	-0.016913	0.099434	0.839445
F	-0.211496	1.774117	0.358966
F	0.145319	-1.623318	1.173493
P	1.514581	0.120325	-0.739064
C	2.687022	1.330128	0.028285
C	3.939734	1.449917	-0.836078
C	2.407684	-1.478315	-0.499361
C	3.189423	-1.720696	0.782496
H	-3.500972	-0.231076	-2.615834
H	-4.469201	0.139224	-1.191884
H	-4.099028	1.400651	-2.353884
H	-1.694403	1.340446	-1.770909
H	-2.628228	1.640714	-0.320582
H	-2.351627	-1.904627	1.495388
H	-3.692216	-1.538732	0.448653
H	-3.842241	0.790127	1.384302
H	-2.434381	0.486077	2.395533
H	-3.928394	-0.397071	2.674325
H	2.172108	2.287931	0.074067
H	2.946650	1.050442	1.050492
H	4.513205	0.522979	-0.866659
H	4.597687	2.224162	-0.441912
H	3.694700	1.721825	-1.863553
H	3.077923	-1.525464	-1.365301
H	1.674872	-2.268255	-0.665371
H	3.644155	-2.711845	0.760946
H	2.545002	-1.676272	1.656647
H	3.997959	-1.002016	0.914247

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.528502
C1	H16	1.089854
C1	H14	1.090951
C1	H15	1.090740
C2	H18	1.088457
C2	H17	1.090321
C2	P3	1.844955
P3	S6	2.196672
P3	C4	1.852808
C4	C5	1.521234
C4	H19	1.090148
C4	H20	1.094459
C5	H22	1.090000
C5	H23	1.090539
C5	H21	1.089785
S6	P9	2.199455
S6	F8	1.762323
S6	F7	1.753079
P9	C10	1.851234
P9	C12	1.846819
C10	H25	1.091118
C10	H24	1.088402
C10	C11	1.526683
C11	H27	1.089828
C11	H26	1.090421
C11	H28	1.090725
C12	C13	1.520862
C12	H29	1.096036
C12	H30	1.090219
C13	H32	1.086919
C13	H33	1.089766
C13	H31	1.090698

Total SCF energy

	Value	Units
Total Energy	-1595.18933079	Eh
Nuclear Repulsion	1344.88319017	Eh
Electronic Energy	-2940.07252096	Eh
One Electron Energy	-4877.34033837	Eh
Two Electron Energy	1937.26781741	Eh
Potential Energy	-3184.75788512	Eh
Kinetic Energy	1589.56855433	Eh
Virial Ratio	2.00353604

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76705	-0.76023	0.00682
y	1.30314	-1.24619	0.05695
z	-1.72181	1.47820	-0.24361
μ [Debye]			0.63613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1595.18933079	Eh
Dispersion correction	-0.02222055	Eh
Final Single Point Energy	-1595.16285132	Eh
Nuclear Repulsion	1344.88319017	Eh
Zero point vibrational energy	0.28341363	Eh


Total enthalpy	-1594.85951233	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02890025	Eh
Rotational entropy	0.01545029	Eh
Translational entropy	0.02015902	Eh
Final entropy	0.06450956	Eh
Final Gibbs free energy	-1594.92402189	Eh

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