18_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	18_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486274
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C16H16N2OS2
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

37
18_FREQ_O3LYP_DEF2-TZVP_DMSO
S	4.119348	4.496358	-12.049911
S	5.048765	3.219013	-14.164012
O	3.637628	5.855470	-12.085329
C	3.425921	2.905299	-13.743494
N	5.422048	4.128312	-12.832006
C	2.573316	2.047683	-14.603630
H	3.180794	1.614402	-15.400751
H	2.205301	1.221147	-13.988575
N	2.998300	3.469837	-12.649332
C	1.385397	2.807780	-15.201937
H	1.765797	3.639273	-15.799587
H	0.795779	3.232349	-14.387708
C	0.525413	1.923238	-16.049946
C	0.770327	1.784044	-17.412020
H	1.580840	2.344446	-17.866836
C	-0.009577	0.946992	-18.193602
H	0.194740	0.855789	-19.254548
C	-1.050952	0.232652	-17.622665
H	-1.664341	-0.420205	-18.233058
C	-1.306632	0.364067	-16.266658
H	-2.123103	-0.185567	-15.811726
C	-0.524031	1.202247	-15.489430
H	-0.733442	1.304261	-14.429407
C	4.370692	4.083513	-10.368114
C	5.041454	2.910191	-10.049055
H	5.426919	2.271110	-10.833481
C	5.219229	2.576546	-8.723138
H	5.748196	1.663880	-8.471933
C	4.735813	3.394016	-7.701384
C	4.068517	4.563535	-8.049979
H	3.690412	5.214526	-7.269893
C	3.881725	4.915589	-9.374313
H	3.366580	5.829905	-9.636780
C	4.930234	3.013286	-6.273859
H	5.981885	2.806197	-6.064397
H	4.590170	3.798892	-5.600410
H	4.375818	2.100550	-6.040018

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C24	1.749873
S1	O3	1.442392
S1	N5	1.563380
S1	N9	1.633952
S2	C4	1.705542
S2	N5	1.655417
C4	C6	1.484006
C4	N9	1.303362
C6	H7	1.091863
C6	C10	1.531950
C6	H8	1.094024
C10	H12	1.091273
C10	C13	1.497032
C10	H11	1.092369
C13	C14	1.390900
C13	C22	1.391165
C14	H15	1.085283
C14	C16	1.385560
C16	H17	1.084283
C16	C18	1.385898
C18	C20	1.386145
C18	H19	1.083996
C20	C22	1.385313
C20	H21	1.084290
C22	H23	1.085315
C24	C32	1.385308
C24	C25	1.388670
C25	C27	1.378760
C25	H26	1.082743
C27	C29	1.394966
C27	H28	1.084375
C29	C30	1.390891
C29	C34	1.490162
C30	C32	1.383002
C30	H31	1.084106
C32	H33	1.081775
C34	H37	1.093227
C34	H35	1.092122
C34	H36	1.089199

Solvation input


CPCM Dielectric	-0.02307220965373Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1598.63239169947065	Eh
Nuclear Repulsion	1838.94073464935059	Eh
Electronic Energy	-3437.55005431628706	Eh
One Electron Energy	-5846.02309872406659	Eh
Two Electron Energy	2408.47304440777953	Eh
Potential Energy	-3193.22165404984844	Eh
Kinetic Energy	1594.58926235037802	Eh
Virial Ratio	2.00253553027388

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.864098770	9.709738542	-0.154360228
y	-10.624350621	8.548971359	-2.075379262
z	5.609860385	-4.506959024	1.102901361
μ [Debye]			5.986685759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1598.6323917	Eh
Final Single Point Energy	-1598.6323917	Eh
CPCM Dielectric	-0.02307221	Eh
Nuclear Repulsion	1838.94073465	Eh
Zero point vibrational energy	0.28768246	Eh


Total enthalpy	-1598.32426598	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03071857	Eh
Rotational entropy	0.01674784	Eh
Translational entropy	0.02050272	Eh
Final entropy	0.06796913	Eh
Final Gibbs free energy	-1598.3922351	Eh

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