33_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO

Title:	33_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486257
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O2S2
Calculation type:	Single point Minimum
Method:	DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

34
33_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
S	5.549729	5.262316	3.509728
S	4.716734	3.758603	5.551480
C	6.432522	3.706918	5.159844
N	4.293781	4.685077	4.214445
O	5.793349	6.683588	3.572781
C	6.872325	2.284400	7.088683
H	5.799885	2.095854	7.062627
H	7.097519	2.898037	7.964933
N	6.789692	4.426900	4.122122
C	7.602468	0.957998	7.176044
H	7.396195	0.487404	8.135245
H	7.263738	0.294020	6.372617
N	7.283422	2.995000	5.884594
O	9.003248	1.138304	7.087287
C	9.359017	1.726996	5.848064
H	9.045609	1.072352	5.026935
H	10.443345	1.817892	5.833952
C	8.728184	3.094634	5.690257
H	9.137258	3.783351	6.434937
H	8.927996	3.490800	4.699732
C	5.452686	4.853287	1.800005
C	5.809156	5.786717	0.842880
H	6.129017	6.774028	1.141908
C	5.747908	5.439295	-0.496408
H	6.026575	6.168247	-1.246558
C	5.335495	4.172936	-0.891570
C	4.984131	3.249634	0.093135
H	4.661850	2.257401	-0.196681
C	5.038250	3.580626	1.430839
H	4.756981	2.859005	2.185744
C	5.248738	3.804940	-2.342219
H	4.206027	3.768290	-2.664333
H	5.677380	2.818854	-2.521591
H	5.767771	4.530407	-2.966075

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	C21	1.760646
S1	O5	1.443378
S1	N4	1.551527
S1	N9	1.615690
S2	N4	1.680746
S2	C3	1.760676
C3	N13	1.325187
C3	N9	1.312559
C6	H8	1.093196
C6	C10	1.516602
C6	N13	1.457321
C6	H7	1.089200
C10	O14	1.415123
C10	H11	1.088152
C10	H12	1.095947
N13	C18	1.461175
O14	C15	1.417323
C15	H17	1.088223
C15	H16	1.095918
C15	C18	1.514360
C18	H19	1.093719
C18	H20	1.085363
C21	C22	1.383637
C21	C29	1.388419
C22	C24	1.384971
C22	H23	1.080052
C24	H25	1.082475
C24	C26	1.389209
C26	C31	1.499110
C26	C27	1.394843
C27	C29	1.379107
C27	H28	1.082767
C29	H30	1.081541
C31	H34	1.088528
C31	H33	1.090080
C31	H32	1.091946

Solvation input


CPCM Dielectric	-0.03013928560138Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1577.30416968276245	Eh
Nuclear Repulsion	1763.49327046111853	Eh
Electronic Energy	-3340.76730514717337	Eh
One Electron Energy	-5667.60494979308078	Eh
Two Electron Energy	2326.83764464590740	Eh
Potential Energy	-3149.94141393984319	Eh
Kinetic Energy	1572.63724425708051	Eh
Virial Ratio	2.00296757910492

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.730823757	-7.641493963	1.089329794
y	-11.736316802	9.074251726	-2.662065076
z	-8.766939601	8.106635513	-0.660304089
μ [Debye]			7.501203498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.30416968	Eh
Final Single Point Energy	-1577.30416968	Eh
CPCM Dielectric	-0.03013929	Eh
Nuclear Repulsion	1763.49327046	Eh
Zero point vibrational energy	0.26942193	Eh


Total enthalpy	-1577.01637562	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02606624	Eh
Rotational entropy	0.01629581	Eh
Translational entropy	0.0204148	Eh
Final entropy	0.06277685	Eh
Final Gibbs free energy	-1577.07915247	Eh

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