S_22_P_1_22_F_P_1_22_F_hess_orca

Title:	S_22_P_1_22_F_P_1_22_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487441
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
S_22_P_1_22_F_P_1_22_F_hess_orca
C	-2.308325	1.941620	-0.092223
C	-1.658001	0.789195	0.656836
N	-1.265130	-0.269048	-0.271100
C	-2.351577	-1.073269	-0.830379
C	-3.077873	-1.972832	0.161230
S	0.077511	-1.211490	0.125527
F	0.403303	-1.406337	-1.572279
F	-0.247969	-1.106647	1.832409
N	1.256423	-0.016165	0.302898
C	1.505807	0.866492	-0.835959
C	2.041544	2.208926	-0.364416
C	2.436575	-0.510647	1.012640
C	3.355620	-1.417681	0.205112
H	-2.543958	2.742749	0.608764
H	-3.241476	1.659176	-0.579479
H	-1.640072	2.343753	-0.853663
H	-2.325934	0.421098	1.440929
H	-0.766507	1.156524	1.159162
H	-3.056052	-0.374464	-1.284064
H	-1.951889	-1.660343	-1.655550
H	-3.503752	-1.410429	0.991723
H	-2.416231	-2.730215	0.581989
H	-3.896474	-2.491114	-0.338386
H	2.189600	0.421502	-1.563964
H	0.563988	1.028158	-1.354918
H	1.371917	2.667087	0.363359
H	3.031986	2.138729	0.085159
H	2.127494	2.882597	-1.217289
H	2.986726	0.365850	1.357934
H	2.101247	-1.017062	1.915964
H	2.843025	-2.320332	-0.127784
H	4.203371	-1.725607	0.817523
H	3.754985	-0.919972	-0.678103

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	H14	1.090281
C1	H16	1.089983
C1	H15	1.089938
C1	C2	1.520557
C2	N3	1.461264
C2	H18	1.087209
C2	H17	1.093815
N3	S6	1.687660
N3	C4	1.462850
C4	C5	1.523157
C4	H20	1.088721
C4	H19	1.091074
C5	H22	1.090155
C5	H21	1.089674
C5	H23	1.090110
S6	N9	1.688223
S6	F7	1.739727
S6	F8	1.740797
N9	C12	1.463217
N9	C10	1.462283
C10	C11	1.520360
C10	H25	1.087418
C10	H24	1.093426
C11	H27	1.089964
C11	H26	1.089940
C11	H28	1.090235
C12	H29	1.090936
C12	H30	1.088529
C12	C13	1.522976
C13	H33	1.089622
C13	H31	1.090116
C13	H32	1.090205

Total SCF energy

	Value	Units
Total Energy	-1022.50202728	Eh
Nuclear Repulsion	1145.57444685	Eh
Electronic Energy	-2168.07647413	Eh
One Electron Energy	-3682.49290283	Eh
Two Electron Energy	1514.41642870	Eh
Potential Energy	-2039.67924162	Eh
Kinetic Energy	1017.17721434	Eh
Virial Ratio	2.00523489

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65611	0.61651	-0.03960
y	11.44242	-10.77262	0.66980
z	-1.18777	1.12281	-0.06496
μ [Debye]			1.71344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.50202728	Eh
Dispersion correction	-0.02126256	Eh
Final Single Point Energy	-1022.45263548	Eh
Nuclear Repulsion	1145.57444685	Eh
Zero point vibrational energy	0.29534052	Eh


Total enthalpy	-1022.13964281	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0246045	Eh
Rotational entropy	0.01500973	Eh
Translational entropy	0.01995085	Eh
Final entropy	0.05956509	Eh
Final Gibbs free energy	-1022.1992079	Eh

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