31_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO

Title:	31_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486345
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

35
31_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
S	4.542240	3.304516	-13.442687
S	5.575301	4.050723	-15.783934
O	4.282488	1.934582	-13.067183
N	4.184506	3.776996	-14.875239
C	6.670211	3.986329	-14.400775
C	3.655152	4.308424	-12.301032
N	6.110162	3.668433	-13.261233
C	3.094253	3.739623	-11.171475
H	3.178688	2.676412	-11.001387
N	7.958312	4.234701	-14.574404
H	8.241896	4.503946	-15.504221
C	2.424470	4.548454	-10.268188
H	1.984671	4.104798	-9.384176
C	2.308191	5.916497	-10.478576
C	2.882607	6.465065	-11.625467
H	2.800427	7.529489	-11.806272
C	3.551626	5.673292	-12.534825
H	3.987852	6.107676	-13.423920
C	1.574645	6.791102	-9.506775
H	1.288256	6.237730	-8.614385
H	2.190562	7.639648	-9.206722
H	0.668896	7.195255	-9.962581
C	9.042174	4.145536	-13.565785
C	9.137308	2.724184	-13.018214
H	9.310078	2.014389	-13.827729
H	9.973525	2.662095	-12.321745
H	8.229648	2.440326	-12.490415
C	8.803131	5.153158	-12.444596
H	7.887285	4.931514	-11.901282
H	9.636868	5.116324	-11.743261
H	8.736829	6.164034	-12.847929
C	10.323973	4.497871	-14.311128
H	10.268392	5.506047	-14.724686
H	11.168609	4.455123	-13.625673
H	10.505993	3.794359	-15.124994

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	O3	1.444020
S1	C6	1.760151
S1	N4	1.550296
S1	N7	1.619796
S2	C5	1.765249
S2	N4	1.683735
C5	N10	1.323269
C5	N7	1.308919
C6	C17	1.388611
C6	C8	1.383489
C8	C12	1.385187
C8	H9	1.080036
N10	H11	1.008698
N10	C23	1.483246
C12	H13	1.082465
C12	C14	1.389002
C14	C15	1.395077
C14	C19	1.499140
C15	C17	1.378921
C15	H16	1.082794
C17	H18	1.081422
C19	H22	1.091549
C19	H21	1.090603
C19	H20	1.088393
C23	C24	1.526147
C23	C32	1.524036
C23	C28	1.526273
C24	H26	1.090038
C24	H27	1.087655
C24	H25	1.090400
C28	H31	1.090387
C28	H30	1.090112
C28	H29	1.087699
C32	H34	1.088617
C32	H33	1.091118
C32	H35	1.091072

Solvation input


CPCM Dielectric	-0.02898084171894Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1503.29358455713646	Eh
Nuclear Repulsion	1654.62475504832696	Eh
Electronic Energy	-3157.88936833975731	Eh
One Electron Energy	-5348.71828881818146	Eh
Two Electron Energy	2190.82892047842415	Eh
Potential Energy	-3002.13304170481842	Eh
Kinetic Energy	1498.83945714768174	Eh
Virial Ratio	2.00297171747662

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.627355756	-15.542439449	2.084916307
y	9.834931521	-7.392244112	2.442687409
z	13.755374608	-13.012530658	0.742843950
μ [Debye]			8.378459822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.29358456	Eh
Final Single Point Energy	-1503.29358456	Eh
CPCM Dielectric	-0.02898084	Eh
Nuclear Repulsion	1654.62475505	Eh
Zero point vibrational energy	0.28266751	Eh


Total enthalpy	-1502.99126902	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02813966	Eh
Rotational entropy	0.01613118	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06461744	Eh
Final Gibbs free energy	-1503.05588646	Eh

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