44_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	44_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486315
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

36
44_FREQ_O3LYP_DEF2-TZVP_DMSO
S	0.165886	13.229864	6.507661
S	0.957882	15.394065	7.776569
N	1.100878	13.816223	7.610711
O	-0.759074	12.218474	6.927441
C	-0.278434	15.613807	6.428759
N	-0.612163	14.491195	5.857811
O	0.351879	15.754917	9.029248
C	-1.764100	16.952736	5.079161
H	-2.702176	17.253555	5.554385
H	-1.911184	16.003585	4.570455
N	-0.765188	16.789450	6.126603
O	2.175035	16.078281	7.430936
C	-1.305115	18.017797	4.108268
H	-0.417066	17.666791	3.565563
H	-2.100004	18.216331	3.388793
O	-1.022514	19.229186	4.766997
C	-0.004936	19.053528	5.722522
H	0.162606	20.018984	6.200661
H	0.924709	18.735071	5.231855
C	-0.399482	18.038841	6.774148
H	0.422143	17.888851	7.468770
H	-1.269489	18.396383	7.331859
C	1.166163	12.565694	5.238611
C	2.402721	13.128536	4.958108
H	2.776751	13.957331	5.545574
C	3.155281	12.609539	3.924707
H	4.123079	13.045957	3.704697
C	2.697074	11.535696	3.163358
C	1.451957	10.993565	3.467724
H	1.075906	10.159257	2.886515
C	0.682566	11.496934	4.499171
H	-0.282039	11.064039	4.729184
C	3.534020	10.967077	2.069618
H	4.102362	11.745597	1.559463
H	2.926427	10.435234	1.337707
H	4.257616	10.254344	2.476552

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	1.433414
S1	N6	1.618215
S1	C23	1.747044
S1	N3	1.560367
S2	N3	1.592966
S2	O12	1.438428
S2	O7	1.437588
S2	C5	1.842106
C5	N11	1.307809
C5	N6	1.302925
C8	H9	1.093763
C8	N11	1.456579
C8	H10	1.086878
C8	C13	1.512500
N11	C20	1.453972
C13	O16	1.407569
C13	H15	1.090371
C13	H14	1.098346
O16	C17	1.406893
C17	C20	1.513662
C17	H18	1.090318
C17	H19	1.098366
C20	H21	1.086308
C20	H22	1.093522
C23	C24	1.387281
C23	C31	1.386681
C24	H25	1.082551
C24	C26	1.379718
C26	H27	1.084204
C26	C28	1.393824
C28	C29	1.391712
C28	C33	1.489991
C29	H30	1.084107
C29	C31	1.381747
C31	H32	1.082020
C33	H34	1.090580
C33	H35	1.089826
C33	H36	1.094155

Solvation input


CPCM Dielectric	-0.03251567690252Eh
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	-1725.96348109533369	Eh
Nuclear Repulsion	2160.91038747123775	Eh
Electronic Energy	-3886.84135694820725	Eh
One Electron Energy	-6666.79739536206580	Eh
Two Electron Energy	2779.95603841385855	Eh
Potential Energy	-3447.47420045434228	Eh
Kinetic Energy	1721.51071935900859	Eh
Virial Ratio	2.00258654313694

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.086934492	-3.125012238	-0.038077746
y	4.168297708	-3.487241115	0.681056593
z	-20.298564788	16.457311009	-3.841253779
μ [Debye]			9.916439317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1725.9634811	Eh
Final Single Point Energy	-1725.9634811	Eh
CPCM Dielectric	-0.03251568	Eh
Nuclear Repulsion	2160.91038747	Eh
Zero point vibrational energy	0.27559098	Eh


Total enthalpy	-1725.66764231	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02979012	Eh
Rotational entropy	0.01644603	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06679569	Eh
Final Gibbs free energy	-1725.734438	Eh

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