30_FREQ_BP86_DEF2-TZVP_DMSO

Title:	30_FREQ_BP86_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486327
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

33
30_FREQ_BP86_DEF2-TZVP_DMSO
S	4.534828	3.316440	-13.277023
S	5.653505	3.837862	-15.656059
O	4.292182	1.939234	-12.833959
N	4.208314	3.761221	-14.763434
C	6.716823	3.894004	-14.231301
C	3.586734	4.380529	-12.218261
N	6.129922	3.708417	-13.062300
C	2.983854	3.850169	-11.072733
H	3.081513	2.789267	-10.845208
N	8.040874	4.096761	-14.420753
H	8.317493	4.302470	-15.379807
C	2.259858	4.698233	-10.234100
H	1.790272	4.288153	-9.337724
C	2.124713	6.066840	-10.521943
C	2.745288	6.571465	-11.679769
H	2.655862	7.633200	-11.918332
C	3.473841	5.741510	-12.528829
H	3.948284	6.141675	-13.424975
C	1.315285	6.968101	-9.628916
H	1.279673	6.585459	-8.600359
H	1.722072	7.988372	-9.617005
H	0.276855	7.035074	-9.992475
C	9.116475	4.033720	-13.507849
C	10.400771	4.264621	-14.037138
C	8.969432	3.759262	-12.137782
C	11.520061	4.220663	-13.208577
H	10.513599	4.476564	-15.102847
C	10.103786	3.716241	-11.321315
H	7.981822	3.582891	-11.719673
C	11.379970	3.945585	-11.842913
H	12.507784	4.401736	-13.635630
H	9.978778	3.501133	-10.258577
H	12.256281	3.911416	-11.194355

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	N7	1.656526
S1	N4	1.585515
S1	O3	1.466928
S1	C6	1.775428
S2	C5	1.778688
S2	N4	1.700362
C5	N7	1.321158
C5	N10	1.352817
C6	C8	1.398921
C6	C17	1.400524
C8	C12	1.395238
C8	H9	1.089412
N10	H11	1.019127
N10	C23	1.412192
C12	C14	1.405063
C12	H13	1.091864
C14	C15	1.407239
C14	C19	1.504973
C15	H16	1.091875
C15	C17	1.393025
C17	H18	1.090094
C19	H22	1.102269
C19	H21	1.098440
C19	H20	1.098004
C23	C24	1.408147
C23	C25	1.405003
C24	C26	1.393290
C24	H27	1.092422
C25	H29	1.086874
C25	C28	1.398295
C26	C30	1.400118
C26	H31	1.091219
C28	C30	1.397608
C28	H32	1.091472
C30	H33	1.090741

Solvation input


CPCM Dielectric	-0.02809850891631Eh
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	-1577.56671239437628	Eh
Nuclear Repulsion	1742.32696238796643	Eh
Electronic Energy	-3319.86557627342654	Eh
One Electron Energy	-5623.23256368343846	Eh
Two Electron Energy	2303.36698741001192	Eh
Potential Energy	-3149.81587672999012	Eh
Kinetic Energy	1572.24916433561361	Eh
Virial Ratio	2.00338212808719

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.425773714	0.690802449	1.116576163
y	10.914676932	-8.642101157	2.272575775
z	15.031685442	-14.529794722	0.501890720
μ [Debye]			6.561205993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.56671239	Eh
Final Single Point Energy	-1577.56671239	Eh
CPCM Dielectric	-0.02809851	Eh
Nuclear Repulsion	1742.32696239	Eh
Zero point vibrational energy	0.2411528	Eh


Total enthalpy	-1577.30619723	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02769561	Eh
Rotational entropy	0.01651152	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06465026	Eh
Final Gibbs free energy	-1577.37084749	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License