44_FREQ_B97_DEF2-TZVP_DMSO

Title:	44_FREQ_B97_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486266
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( B97 )

JOB |

Atomic coordinates [Å]

36
44_FREQ_B97_DEF2-TZVP_DMSO
S	0.153570	13.219391	6.507825
S	0.944329	15.387817	7.814111
N	1.094088	13.798646	7.627344
O	-0.783274	12.207483	6.922555
C	-0.293752	15.624345	6.434839
N	-0.622835	14.498307	5.850210
O	0.318986	15.732686	9.069116
C	-1.775844	16.982665	5.060611
H	-2.719129	17.281554	5.529220
H	-1.915257	16.036209	4.542024
N	-0.777581	16.809207	6.132368
O	2.170736	16.080117	7.492349
C	-1.296536	18.064883	4.094308
H	-0.400141	17.718000	3.561039
H	-2.083717	18.274214	3.367537
O	-1.019184	19.282178	4.774280
C	-0.004586	19.100363	5.752280
H	0.151328	20.065471	6.237867
H	0.932275	18.784787	5.271556
C	-0.419434	18.069537	6.802641
H	0.393135	17.914487	7.508868
H	-1.301373	18.420445	7.347828
C	1.168230	12.542973	5.226069
C	2.399571	13.129401	4.921798
H	2.763378	13.979035	5.487804
C	3.159172	12.599557	3.887344
H	4.117785	13.050704	3.651112
C	2.712542	11.492424	3.148563
C	1.474245	10.927841	3.476291
H	1.110178	10.071623	2.917674
C	0.696554	11.442617	4.510164
H	-0.257989	10.994134	4.756519
C	3.561289	10.918999	2.043615
H	3.945417	11.710989	1.394682
H	2.996282	10.209423	1.436305
H	4.427518	10.394199	2.461451

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	1.440012
S1	N6	1.634285
S1	C23	1.769173
S1	N3	1.572715
S2	N3	1.607101
S2	O12	1.444605
S2	O7	1.443962
S2	C5	1.868470
C5	N11	1.315096
C5	N6	1.310743
C8	H9	1.094859
C8	N11	1.474883
C8	H10	1.088185
C8	C13	1.527964
N11	C20	1.471722
C13	O16	1.421652
C13	H15	1.091636
C13	H14	1.099194
O16	C17	1.420898
C17	C20	1.529039
C17	H18	1.091576
C17	H19	1.099269
C20	H21	1.087688
C20	H22	1.094615
C23	C24	1.397383
C23	C31	1.394913
C24	H25	1.083788
C24	C26	1.388461
C26	H27	1.085485
C26	C28	1.403930
C28	C29	1.399835
C28	C33	1.506684
C29	H30	1.085222
C29	C31	1.392369
C31	H32	1.083042
C33	H34	1.093580
C33	H35	1.091584
C33	H36	1.095607

Solvation input


CPCM Dielectric	-0.03351219477462Eh
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	-1727.74711704044057	Eh
Nuclear Repulsion	2142.19413555117035	Eh
Electronic Energy	-3869.90774606947798	Eh
One Electron Energy	-6628.50417783196372	Eh
Two Electron Energy	2758.59643176248574	Eh
Potential Energy	-3449.98667604358889	Eh
Kinetic Energy	1722.23955900314854	Eh
Virial Ratio	2.00319790473311

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.219992231	-3.225919226	-0.005926995
y	4.269131617	-3.566135490	0.702996128
z	-20.462809229	16.557617057	-3.905192172
μ [Debye]			10.085771377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.74711704	Eh
Final Single Point Energy	-1727.74711704	Eh
CPCM Dielectric	-0.03351219	Eh
Nuclear Repulsion	2142.19413555	Eh
Zero point vibrational energy	0.2744367	Eh


Total enthalpy	-1727.45230254	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0297887	Eh
Rotational entropy	0.01647253	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06682076	Eh
Final Gibbs free energy	-1727.5191233	Eh

Report data

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