44_FREQ_OPBE_DEF2-TZVP_DMSO

Title:	44_FREQ_OPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486295
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( OPBE )

JOB |

Atomic coordinates [Å]

36
44_FREQ_OPBE_DEF2-TZVP_DMSO
S	0.217899	13.243272	6.541057
S	0.972908	15.422697	7.815481
N	1.175942	13.836889	7.633876
O	-0.708693	12.225703	6.981449
C	-0.253548	15.626865	6.442462
N	-0.580454	14.493433	5.866049
O	0.318988	15.743507	9.068341
C	-1.774378	16.942602	5.077324
H	-2.725001	17.213035	5.558143
H	-1.896866	15.988979	4.560058
N	-0.764795	16.802770	6.126908
O	2.193424	16.143651	7.514612
C	-1.348712	18.028145	4.099060
H	-0.453764	17.698876	3.543110
H	-2.161586	18.200570	3.383556
O	-1.099877	19.259206	4.750984
C	-0.070717	19.102177	5.708580
H	0.068449	20.075045	6.194823
H	0.874171	18.814615	5.215896
C	-0.432728	18.070149	6.769176
H	0.401638	17.948238	7.460972
H	-1.313154	18.403913	7.335713
C	1.209204	12.562909	5.252088
C	2.494650	13.050407	5.009982
H	2.917958	13.831723	5.635792
C	3.235068	12.515425	3.962622
H	4.240187	12.895615	3.780614
C	2.718325	11.501511	3.143224
C	1.422854	11.035985	3.408578
H	0.994379	10.250326	2.786448
C	0.665870	11.552788	4.453688
H	-0.335508	11.174322	4.644554
C	3.538264	10.913484	2.035124
H	4.233805	11.649227	1.617139
H	2.905520	10.524631	1.230227
H	4.140254	10.074026	2.412457

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	1.444979
S1	N6	1.629695
S1	N3	1.569867
S1	C23	1.762674
S2	N3	1.609034
S2	O12	1.449123
S2	O7	1.449203
S2	C5	1.852312
C5	N11	1.320492
C5	N6	1.312931
C8	H9	1.099093
C8	N11	1.463023
C8	H10	1.091771
C8	C13	1.522037
N11	C20	1.459118
C13	O16	1.415074
C13	H15	1.096558
C13	H14	1.103825
O16	C17	1.414503
C17	C20	1.523482
C17	H18	1.096481
C17	H19	1.103740
C20	H21	1.090693
C20	H22	1.098869
C23	C24	1.395937
C23	C31	1.397497
C24	C26	1.389744
C24	H25	1.086868
C26	H27	1.089925
C26	C28	1.402305
C28	C29	1.401917
C28	C33	1.498653
C29	H30	1.089907
C29	C31	1.390095
C31	H32	1.087393
C33	H36	1.099755
C33	H35	1.095185
C33	H34	1.095357

Solvation input


CPCM Dielectric	-0.03107350684049Eh
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	-1727.71282509547927	Eh
Nuclear Repulsion	2143.89154554987499	Eh
Electronic Energy	-3871.57329713851368	Eh
One Electron Energy	-6633.83761309444253	Eh
Two Electron Energy	2762.26431595592885	Eh
Potential Energy	-3450.65400512242240	Eh
Kinetic Energy	1722.94118002694313	Eh
Virial Ratio	2.00276947647653

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.744820330	-2.847551095	-0.102730765
y	3.975613699	-3.235199943	0.740413756
z	-20.661503750	16.846813692	-3.814690057
μ [Debye]			9.880576096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.7128251	Eh
Final Single Point Energy	-1727.7128251	Eh
CPCM Dielectric	-0.03107351	Eh
Nuclear Repulsion	2143.89154555	Eh
Zero point vibrational energy	0.27089247	Eh


Total enthalpy	-1727.42124367	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03035067	Eh
Rotational entropy	0.01647221	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06738242	Eh
Final Gibbs free energy	-1727.48862608	Eh

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