S_25_R_1_25_R_1_25_hess_orca

Title:	S_25_R_1_25_R_1_25_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487483
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
S_25_R_1_25_R_1_25_hess_orca
N	2.248820	-0.246044	-1.388554
C	2.434295	0.364952	-0.170377
C	3.277125	1.495471	-0.135611
C	3.459318	2.162360	1.048545
C	2.822627	1.713257	2.212276
C	2.037233	0.565852	2.190958
C	1.833172	-0.116306	1.009945
S	0.922438	-0.983074	-2.038373
N	-0.403186	-0.596414	-1.134846
C	-1.371444	-1.638417	-1.137025
C	-0.990172	-2.968641	-0.931796
C	-1.954427	-3.955520	-1.008780
C	-3.276180	-3.618738	-1.278243
C	-3.646173	-2.287575	-1.469775
C	-2.700756	-1.287026	-1.401935
C	-0.553157	0.530933	-0.357066
C	-1.271555	0.414176	0.856462
C	-1.407488	1.515784	1.663319
C	-0.828296	2.733191	1.292420
C	-0.133035	2.856533	0.090356
C	0.011437	1.767888	-0.738849
H	2.892140	0.035039	-2.127529
H	3.763022	1.847743	-1.038029
H	4.098623	3.033613	1.082947
H	2.977390	2.240755	3.143908
H	1.601713	0.191068	3.106616
H	1.296453	-1.056294	1.015579
H	0.028010	-3.229249	-0.668614
H	-1.679435	-4.987129	-0.839678
H	-4.025804	-4.396295	-1.336228
H	-4.673511	-2.037689	-1.695486
H	-2.973233	-0.257352	-1.594966
H	-1.679271	-0.540590	1.160992
H	-1.948681	1.435985	2.595888
H	-0.938354	3.596018	1.936088
H	0.272726	3.813785	-0.205532
H	0.477616	1.888350	-1.709110

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C2	1.375381
N1	H22	1.019290
N1	S8	1.650687
C2	C3	1.410548
C2	C7	1.409297
C3	C4	1.371190
C3	H23	1.083766
C4	H24	1.081192
C4	C5	1.400478
C5	H25	1.081732
C5	C6	1.390624
C6	C7	1.379048
C6	H26	1.081004
C7	H27	1.082440
S8	N9	1.650196
N9	C16	1.377804
N9	C10	1.422427
C10	C11	1.398922
C10	C15	1.400258
C11	C12	1.381899
C11	H28	1.083456
C12	C13	1.390347
C12	H29	1.080941
C13	C14	1.394838
C13	H30	1.081616
C14	C15	1.378229
C14	H31	1.081116
C15	H32	1.082466
C16	C17	1.415054
C16	C21	1.412297
C17	H33	1.081919
C17	C18	1.372238
C18	C19	1.398252
C18	H34	1.081177
C19	C20	1.394116
C19	H35	1.082077
C20	H36	1.080982
C20	C21	1.376082
C21	H37	1.083162

Total SCF energy

	Value	Units
Total Energy	-1200.35147461	Eh
Nuclear Repulsion	1775.51509879	Eh
Electronic Energy	-2975.86657340	Eh
One Electron Energy	-5121.78681231	Eh
Two Electron Energy	2145.92023891	Eh
Potential Energy	-2393.94976946	Eh
Kinetic Energy	1193.59829485	Eh
Virial Ratio	2.00565783

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92081	2.49272	0.57190
y	3.49077	-2.78290	0.70788
z	6.64586	-6.59743	0.04843
μ [Debye]			2.31640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1200.35147461	Eh
Dispersion correction	-0.03274328	Eh
Final Single Point Energy	-1200.32877914	Eh
Nuclear Repulsion	1775.51509879	Eh
Zero point vibrational energy	0.30652983	Eh


Total enthalpy	-1200.00454635	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02397439	Eh
Rotational entropy	0.01606968	Eh
Translational entropy	0.02039083	Eh
Final entropy	0.06043491	Eh
Final Gibbs free energy	-1200.06498126	Eh

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