33_FREQ_B97_DEF2-TZVP_DMSO

Title:	33_FREQ_B97_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486284
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O2S2
Calculation type:	Single point Minimum
Method:	DFT ( B97 )

JOB |

Atomic coordinates [Å]

34
33_FREQ_B97_DEF2-TZVP_DMSO
S	5.559303	5.250632	3.503105
S	4.717791	3.773613	5.569421
C	6.444113	3.694012	5.164815
N	4.280775	4.664818	4.197667
O	5.815250	6.677329	3.579288
C	6.875602	2.286990	7.121811
H	5.800366	2.094220	7.086265
H	7.090394	2.919230	7.991925
N	6.808343	4.398112	4.106620
C	7.612970	0.953991	7.241104
H	7.400058	0.504748	8.213007
H	7.275341	0.270554	6.448783
N	7.296364	2.978778	5.902545
O	9.020900	1.130607	7.159849
C	9.383523	1.700332	5.906652
H	9.078824	1.029154	5.090881
H	10.471135	1.795378	5.900881
C	8.749663	3.074603	5.714615
H	9.155816	3.781790	6.448801
H	8.956372	3.449118	4.713390
C	5.451417	4.850630	1.774681
C	5.790490	5.805001	0.817310
H	6.104032	6.795513	1.122682
C	5.718419	5.468358	-0.533209
H	5.982264	6.211570	-1.279062
C	5.312926	4.193064	-0.942129
C	4.980410	3.249953	0.043737
H	4.665420	2.253941	-0.252093
C	5.045049	3.568648	1.393696
H	4.780026	2.832768	2.144489
C	5.214916	3.838573	-2.403762
H	4.165765	3.791402	-2.716271
H	5.654833	2.856709	-2.599484
H	5.719108	4.579972	-3.026627

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	C21	1.777383
S1	O5	1.451474
S1	N4	1.568511
S1	N9	1.628227
S2	N4	1.693204
S2	C3	1.774889
C3	N13	1.334967
C3	N9	1.322194
C6	H8	1.096796
C6	C10	1.528015
C6	N13	1.463633
C6	H7	1.092958
C10	O14	1.421289
C10	H11	1.091671
C10	H12	1.099478
N13	C18	1.468529
O14	C15	1.423582
C15	H17	1.091772
C15	H16	1.099456
C15	C18	1.525542
C18	H19	1.097316
C18	H20	1.088780
C21	C22	1.393684
C21	C29	1.397770
C22	C24	1.393709
C22	H23	1.082901
C24	H25	1.085484
C24	C26	1.399291
C26	C31	1.507196
C26	C27	1.404264
C27	C29	1.388573
C27	H28	1.085714
C29	H30	1.084180
C31	H34	1.091716
C31	H33	1.093568
C31	H32	1.095721

Solvation input


CPCM Dielectric	-0.02889529636343Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1577.28861455573633	Eh
Nuclear Repulsion	1750.98627283703149	Eh
Electronic Energy	-3328.24599328141858	Eh
One Electron Energy	-5643.06806243411393	Eh
Two Electron Energy	2314.82206915269535	Eh
Potential Energy	-3149.68244940651130	Eh
Kinetic Energy	1572.39383485077519	Eh
Virial Ratio	2.00311294765756

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.657381875	-7.534650799	1.122731076
y	-11.658238912	9.078449987	-2.579788925
z	-8.755201607	8.069741258	-0.685460348
μ [Debye]			7.360553664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.28861456	Eh
Final Single Point Energy	-1577.28861456	Eh
CPCM Dielectric	-0.0288953	Eh
Nuclear Repulsion	1750.98627284	Eh
Zero point vibrational energy	0.26448751	Eh


Total enthalpy	-1577.00532557	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02687914	Eh
Rotational entropy	0.01631505	Eh
Translational entropy	0.0204148	Eh
Final entropy	0.06360899	Eh
Final Gibbs free energy	-1577.06893456	Eh

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