44_FREQ_B97-D4_DEF2-TZVP_DMSO

Title:	44_FREQ_B97-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486248
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( B97-D4 )

JOB |

Atomic coordinates [Å]

36
44_FREQ_B97-D4_DEF2-TZVP_DMSO
S	0.113656	13.186539	6.559948
S	0.940465	15.382479	7.788457
N	1.054075	13.776549	7.677033
O	-0.807307	12.153423	6.979693
C	-0.339935	15.586699	6.463971
N	-0.686287	14.456088	5.898913
O	0.386774	15.794454	9.065557
C	-1.818309	16.951654	5.098620
H	-2.724244	17.374715	5.547155
H	-2.048419	15.982858	4.655894
N	-0.828841	16.771884	6.174350
O	2.164748	16.039879	7.363504
C	-1.241076	17.908117	4.058994
H	-0.371083	17.442353	3.569872
H	-1.999743	18.135250	3.304883
O	-0.861584	19.150562	4.654624
C	0.128743	18.951576	5.664826
H	0.362898	19.936104	6.079088
H	1.039081	18.516560	5.223144
C	-0.388254	18.038361	6.773628
H	0.389615	17.868105	7.515465
H	-1.255527	18.491598	7.266613
C	1.123732	12.559999	5.272388
C	2.330917	13.195316	4.982110
H	2.665563	14.041454	5.572665
C	3.099825	12.719102	3.928493
H	4.043610	13.206251	3.696180
C	2.682672	11.619891	3.163215
C	1.463400	11.007531	3.479050
H	1.123218	10.156461	2.894484
C	0.676848	11.468751	4.529644
H	-0.266027	10.989726	4.769581
C	3.542552	11.095746	2.048323
H	4.075811	11.907805	1.543873
H	2.949047	10.547251	1.311006
H	4.299361	10.405623	2.444919

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	1.446267
S1	N6	1.639704
S1	C23	1.752318
S1	N3	1.574922
S2	N3	1.613795
S2	O12	1.453144
S2	O7	1.451648
S2	C5	1.853481
C5	N11	1.314372
C5	N6	1.310546
C8	H9	1.095848
C8	N11	1.472603
C8	H10	1.089735
C8	C13	1.526054
N11	C20	1.468746
C13	O16	1.429146
C13	H15	1.093549
C13	H14	1.101392
O16	C17	1.428584
C17	C20	1.526660
C17	H18	1.093498
C17	H19	1.101380
C20	H21	1.088297
C20	H22	1.095728
C23	C24	1.394699
C23	C31	1.393627
C24	H25	1.084755
C24	C26	1.388563
C26	H27	1.087204
C26	C28	1.402830
C28	C29	1.400486
C28	C33	1.502367
C29	H30	1.087088
C29	C31	1.391092
C31	H32	1.084457
C33	H34	1.094657
C33	H35	1.093952
C33	H36	1.098325

Solvation input


CPCM Dielectric	-0.03194774992278Eh
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	-1727.51258346284294	Eh
Nuclear Repulsion	2155.02469029830309	Eh
Electronic Energy	-3882.50532601122313	Eh
One Electron Energy	-6655.65658774413441	Eh
Two Electron Energy	2773.15126173291128	Eh
Potential Energy	-3450.67187852003372	Eh
Kinetic Energy	1723.15929505719077	Eh
Virial Ratio	2.00252634124897

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.414682559	-3.529121781	-0.114439223
y	4.473116541	-3.729110016	0.744006525
z	-20.575125142	16.778437006	-3.796688136
μ [Debye]			9.838263141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.51258346	Eh
Dispersion correction	-0.19841446	Eh
Final Single Point Energy	-1727.71099792	Eh
CPCM Dielectric	-0.03194775	Eh
Nuclear Repulsion	2155.0246903	Eh
Zero point vibrational energy	0.27034768	Eh


Total enthalpy	-1727.42009013	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02979244	Eh
Rotational entropy	0.01644203	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.066794	Eh
Final Gibbs free energy	-1727.48688414	Eh

Report data

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