44_FREQ_revPBE_DEF2-TZVP_DMSO

Title:	44_FREQ_revPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486343
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( revPBE )

JOB |

Atomic coordinates [Å]

36
44_FREQ_revPBE_DEF2-TZVP_DMSO
S	0.176443	13.213189	6.524146
S	0.948879	15.407457	7.844297
N	1.137628	13.797195	7.647179
O	-0.779241	12.193813	6.945373
C	-0.287831	15.634746	6.437006
N	-0.612108	14.502302	5.843310
O	0.288035	15.730437	9.110136
C	-1.791797	16.995406	5.057940
H	-2.743573	17.284307	5.531937
H	-1.923277	16.042274	4.534849
N	-0.785294	16.827276	6.133685
O	2.192165	16.123594	7.551706
C	-1.325194	18.087917	4.087994
H	-0.420857	17.750841	3.547278
H	-2.122802	18.292303	3.360429
O	-1.059655	19.323258	4.771584
C	-0.030116	19.138326	5.755304
H	0.117625	20.109546	6.247268
H	0.913819	18.832584	5.266078
C	-0.434484	18.095836	6.806946
H	0.387438	17.942875	7.513447
H	-1.322168	18.440158	7.361055
C	1.189308	12.526002	5.228942
C	2.442884	13.088335	4.937001
H	2.826722	13.925982	5.519682
C	3.199043	12.550970	3.893530
H	4.176034	12.985594	3.669053
C	2.728855	11.460302	3.131077
C	1.467514	10.920526	3.447756
H	1.081654	10.076375	2.871717
C	0.692732	11.441360	4.490183
H	-0.279990	11.009469	4.725133
C	3.570805	10.879765	2.019078
H	3.985924	11.674385	1.381177
H	2.989141	10.190817	1.392214
H	4.425717	10.321193	2.434676

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	O4	1.459415
S1	N6	1.657457
S1	C23	1.782042
S1	N3	1.589384
S2	N3	1.633225
S2	O12	1.464316
S2	O7	1.464028
S2	C5	1.887215
C5	N11	1.327253
C5	N6	1.319113
C8	H9	1.101823
C8	N11	1.482749
C8	H10	1.095158
C8	C13	1.533654
N11	C20	1.478375
C13	O16	1.436619
C13	H15	1.098773
C13	H14	1.106264
O16	C17	1.435916
C17	C20	1.535008
C17	H18	1.098692
C17	H19	1.106270
C20	H21	1.094576
C20	H22	1.101625
C23	C24	1.404600
C23	C31	1.403140
C24	H25	1.090184
C24	C26	1.396198
C26	H27	1.092611
C26	C28	1.411371
C28	C29	1.408057
C28	C33	1.510776
C29	H30	1.092383
C29	C31	1.399360
C31	H32	1.089917
C33	H34	1.100301
C33	H35	1.098153
C33	H36	1.102542

Solvation input


CPCM Dielectric	-0.03238165982513Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1727.76212434720628	Eh
Nuclear Repulsion	2123.10920514300551	Eh
Electronic Energy	-3850.83894783038659	Eh
One Electron Energy	-6591.00753751201955	Eh
Two Electron Energy	2740.16858968163297	Eh
Potential Energy	-3449.89620008829388	Eh
Kinetic Energy	1722.13407574108760	Eh
Virial Ratio	2.00326806645626

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.102919075	-3.128472695	-0.025553620
y	4.207439075	-3.482389639	0.725049436
z	-20.686667900	16.788408849	-3.898259051
μ [Debye]			10.078725334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.76212435	Eh
Final Single Point Energy	-1727.76212435	Eh
CPCM Dielectric	-0.03238166	Eh
Nuclear Repulsion	2123.10920514	Eh
Zero point vibrational energy	0.26633781	Eh


Total enthalpy	-1727.47476902	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03092004	Eh
Rotational entropy	0.01649774	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06797732	Eh
Final Gibbs free energy	-1727.54274634	Eh

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