44_FREQ_LibXC_MN15__DEF2-TZVP_DMSO

Title:	44_FREQ_LibXC_MN15__DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486259
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:

JOB |

Atomic coordinates [Å]

36
44_FREQ_LibXC_MN15__DEF2-TZVP_DMSO
S	0.078813	13.196752	6.502942
S	0.917923	15.353845	7.752947
N	0.995118	13.778463	7.622248
O	-0.834565	12.176031	6.908091
C	-0.342203	15.585960	6.449659
N	-0.688819	14.465172	5.870409
O	0.385435	15.769586	9.015169
C	-1.785844	16.981109	5.089769
H	-2.689643	17.403130	5.534647
H	-2.018375	16.028330	4.622243
N	-0.813664	16.773777	6.165548
O	2.124357	15.998506	7.321581
C	-1.190302	17.957089	4.089741
H	-0.301932	17.509241	3.626324
H	-1.920766	18.184915	3.315766
O	-0.839629	19.168508	4.724581
C	0.137431	18.952147	5.719634
H	0.390849	19.917232	6.154195
H	1.037053	18.509607	5.271770
C	-0.394045	18.024878	6.799006
H	0.364103	17.845808	7.556238
H	-1.273034	18.466689	7.273188
C	1.095258	12.564548	5.238383
C	2.254512	13.253696	4.890611
H	2.541131	14.152167	5.425601
C	3.034498	12.765066	3.859084
H	3.940062	13.289250	3.577426
C	2.675666	11.598134	3.174105
C	1.509867	10.930976	3.546312
H	1.223709	10.027180	3.021948
C	0.710830	11.406271	4.577843
H	-0.193102	10.888099	4.868476
C	3.547317	11.073276	2.072463
H	3.817115	11.870441	1.378815
H	3.048283	10.278207	1.520459
H	4.476572	10.672628	2.482943

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	1.428382
S1	N6	1.611908
S1	C23	1.741250
S1	N3	1.559118
S2	N3	1.582678
S2	O12	1.434276
S2	O7	1.431638
S2	C5	1.827664
C5	N11	1.309161
C5	N6	1.308373
C8	H9	1.092186
C8	N11	1.464726
C8	H10	1.086480
C8	C13	1.518968
N11	C20	1.463763
C13	O16	1.411924
C13	H15	1.088356
C13	H14	1.097508
O16	C17	1.411237
C17	H18	1.088326
C17	C20	1.518993
C17	H19	1.098064
C20	H21	1.086395
C20	H22	1.092093
C23	C24	1.392746
C23	C31	1.387697
C24	H25	1.084258
C24	C26	1.382456
C26	H27	1.083580
C26	C28	1.399888
C28	C29	1.393817
C28	C33	1.499622
C29	H30	1.083370
C29	C31	1.388676
C31	H32	1.081694
C33	H34	1.090601
C33	H35	1.088980
C33	H36	1.092029

Solvation input


CPCM Dielectric	-0.03293162350184Eh
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	-1726.91359101440207	Eh
Nuclear Repulsion	2170.75050992021534	Eh
Electronic Energy	-3897.63118174313149	Eh
One Electron Energy	-6684.97737151378806	Eh
Two Electron Energy	2787.34618977065657	Eh
Potential Energy	-3445.70168794061647	Eh
Kinetic Energy	1718.78809692621439	Eh
Virial Ratio	2.00472745541042

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.700397829	-3.735402388	-0.035004559
y	4.549917463	-3.850508648	0.699408815
z	-20.139722281	16.355994388	-3.783727893
μ [Debye]			9.780802631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.91359101	Eh
Final Single Point Energy	-1726.91359101	Eh
CPCM Dielectric	-0.03293162	Eh
Nuclear Repulsion	2170.75050992	Eh
Zero point vibrational energy	0.27828796	Eh


Total enthalpy	-1726.61525004	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02907981	Eh
Rotational entropy	0.01642397	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06606332	Eh
Final Gibbs free energy	-1726.68131336	Eh

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