31_FREQ_B97_DEF2-TZVP_DMSO

Title:	31_FREQ_B97_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486239
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( B97 )

JOB |

Atomic coordinates [Å]

35
31_FREQ_B97_DEF2-TZVP_DMSO
S	4.546361	3.315547	-13.426371
S	5.577167	4.004605	-15.791320
O	4.305881	1.934681	-13.046383
N	4.168508	3.799851	-14.868651
C	6.683569	3.986027	-14.395707
C	3.634889	4.322654	-12.281394
N	6.121741	3.701361	-13.237405
C	3.040084	3.737537	-11.165293
H	3.114206	2.669056	-11.005613
N	7.980104	4.228259	-14.582624
H	8.254308	4.476333	-15.522728
C	2.349060	4.543765	-10.262279
H	1.884982	4.088111	-9.393228
C	2.243979	5.925218	-10.456921
C	2.853686	6.488472	-11.589935
H	2.783455	7.558488	-11.760012
C	3.544709	5.700425	-12.500428
H	4.006609	6.146845	-13.373679
C	1.488215	6.794643	-9.485038
H	1.175249	6.228104	-8.606087
H	2.103683	7.637524	-9.156484
H	0.593977	7.213814	-9.958562
C	9.086706	4.137819	-13.586439
C	9.180151	2.710006	-13.022665
H	9.331702	1.988563	-13.830386
H	10.031313	2.647654	-12.339356
H	8.277951	2.438222	-12.472490
C	8.875968	5.166280	-12.462331
H	7.967086	4.956890	-11.896130
H	9.726049	5.129001	-11.775727
H	8.809186	6.176633	-12.875330
C	10.367874	4.474376	-14.363665
H	10.314200	5.482153	-14.786803
H	11.225536	4.430305	-13.689540
H	10.531078	3.759431	-15.175890

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	1.452244
S1	C6	1.776519
S1	N4	1.567640
S1	N7	1.632906
S2	C5	1.781069
S2	N4	1.696338
C5	N10	1.332148
C5	N7	1.318465
C6	C17	1.397985
C6	C8	1.393498
C8	C12	1.393898
C8	H9	1.082887
N10	H11	1.010210
N10	C23	1.491688
C12	H13	1.085467
C12	C14	1.399050
C14	C15	1.404535
C14	C19	1.507195
C15	C17	1.388355
C15	H16	1.085722
C17	H18	1.084071
C19	H22	1.095258
C19	H21	1.094165
C19	H20	1.091544
C23	C24	1.537928
C23	C32	1.535820
C23	C28	1.538103
C24	H26	1.093287
C24	H27	1.091111
C24	H25	1.093554
C28	H31	1.093545
C28	H30	1.093367
C28	H29	1.091098
C32	H34	1.091774
C32	H33	1.094322
C32	H35	1.094299

Solvation input


CPCM Dielectric	-0.02816305325010Eh
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	-1503.28737535421305	Eh
Nuclear Repulsion	1641.80168583497493	Eh
Electronic Energy	-3145.06090337273372	Eh
One Electron Energy	-5323.52560598252603	Eh
Two Electron Energy	2178.46470260979231	Eh
Potential Energy	-3001.91826109992417	Eh
Kinetic Energy	1498.63088574571134	Eh
Virial Ratio	2.00310716244593

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.725901406	-15.697971670	2.027929736
y	9.789199144	-7.439320030	2.349879114
z	13.572327679	-12.782663125	0.789664554
μ [Debye]			8.140899653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.28737535	Eh
Final Single Point Energy	-1503.28737535	Eh
CPCM Dielectric	-0.02816305	Eh
Nuclear Repulsion	1641.80168583	Eh
Zero point vibrational energy	0.27777165	Eh


Total enthalpy	-1502.98946805	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02922387	Eh
Rotational entropy	0.01615357	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06572404	Eh
Final Gibbs free energy	-1503.05519208	Eh

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