33_FREQ_M062X_DEF2-TZVP_DMSO

Title:	33_FREQ_M062X_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486318
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O2S2
Calculation type:	Single point Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

34
33_FREQ_M062X_DEF2-TZVP_DMSO
S	5.571967	5.262527	3.500205
S	4.724552	3.765150	5.538776
C	6.437570	3.685958	5.134208
N	4.304745	4.692616	4.200099
O	5.836459	6.680863	3.574264
C	6.858668	2.279678	7.080222
H	5.788649	2.074366	7.044111
H	7.068770	2.927081	7.936769
N	6.807676	4.403182	4.096107
C	7.607187	0.964509	7.217979
H	7.389867	0.519523	8.187253
H	7.291380	0.276119	6.425330
N	7.278251	2.954635	5.855633
O	9.005287	1.164722	7.146623
C	9.367518	1.707373	5.889507
H	9.060170	1.022263	5.090791
H	10.451446	1.806827	5.878888
C	8.727164	3.066316	5.678331
H	9.115140	3.780589	6.411271
H	8.935891	3.432958	4.677397
C	5.462399	4.864061	1.787945
C	5.786653	5.813866	0.832719
H	6.088470	6.806981	1.135475
C	5.714172	5.467012	-0.510399
H	5.965273	6.202986	-1.264374
C	5.325360	4.188867	-0.902028
C	5.008006	3.250073	0.084993
H	4.706565	2.251313	-0.207382
C	5.072127	3.578735	1.426035
H	4.821006	2.851487	2.188780
C	5.226274	3.820006	-2.354078
H	4.178541	3.752253	-2.654776
H	5.681357	2.846433	-2.537930
H	5.713416	4.562780	-2.983362

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	1.761424
S1	O5	1.444686
S1	N4	1.555796
S1	N9	1.618811
S2	N4	1.681811
S2	C3	1.761924
C3	N13	1.327415
C3	N9	1.314931
C6	H8	1.094050
C6	C10	1.519515
C6	N13	1.459875
C6	H7	1.090137
C10	O14	1.414164
C10	H11	1.088454
C10	H12	1.096315
N13	C18	1.463987
O14	C15	1.416341
C15	H17	1.088533
C15	H16	1.096260
C15	C18	1.517028
C18	H19	1.094492
C18	H20	1.086215
C21	C22	1.385542
C21	C29	1.391170
C22	C24	1.389074
C22	H23	1.081218
C24	H25	1.083138
C24	C26	1.392193
C26	C31	1.501441
C26	C27	1.398663
C27	C29	1.382217
C27	H28	1.083453
C29	H30	1.083389
C31	H34	1.088586
C31	H33	1.090297
C31	H32	1.092133

Solvation input


CPCM Dielectric	-0.03054807210711Eh
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	-1577.31348425118767	Eh
Nuclear Repulsion	1761.98582567473204	Eh
Electronic Energy	-3339.26876815384639	Eh
One Electron Energy	-5664.06033054179534	Eh
Two Electron Energy	2324.79156238794894	Eh
Potential Energy	-3149.89564715746747	Eh
Kinetic Energy	1572.58216290628002	Eh
Virial Ratio	2.00300863220791

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.573078911	-7.512158015	1.060920896
y	-11.744899590	9.039776943	-2.705122647
z	-8.655056881	7.975789893	-0.679266988
μ [Debye]			7.584891045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.31348425	Eh
Final Single Point Energy	-1577.31348425	Eh
CPCM Dielectric	-0.03054807	Eh
Nuclear Repulsion	1761.98582567	Eh
Zero point vibrational energy	0.26951724	Eh


Total enthalpy	-1577.02563842	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02567242	Eh
Rotational entropy	0.01629607	Eh
Translational entropy	0.0204148	Eh
Final entropy	0.0623833	Eh
Final Gibbs free energy	-1577.08802172	Eh

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