21_FREQ_M06_DEF2-TZVP_DMSO

Title:	21_FREQ_M06_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486280
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( M06 )

JOB |

Atomic coordinates [Å]

31
21_FREQ_M06_DEF2-TZVP_DMSO
S	0.711452	2.502408	-4.030490
C	1.418653	1.781177	-1.916027
N	-0.500470	2.075515	-3.081657
O	0.102909	1.800896	-1.823887
C	0.698748	1.460834	-5.439144
N	1.947162	2.060563	-3.071833
O	0.812717	3.855558	-4.503406
C	0.543380	0.093177	-5.252727
H	0.417626	-0.309981	-4.253850
C	0.551679	-0.737891	-6.351805
H	0.435849	-1.808040	-6.217011
C	0.705314	-0.224178	-7.639371
C	0.859996	1.148949	-7.797156
H	0.986473	1.558894	-8.793369
C	0.859633	1.997927	-6.706287
H	0.983165	3.065738	-6.832826
C	0.679576	-1.134294	-8.820184
H	1.139053	-0.670401	-9.693185
H	1.193187	-2.073013	-8.606224
H	-0.351692	-1.386240	-9.083355
C	2.164157	1.453282	-0.710714
C	1.499888	1.095949	0.460964
H	0.417933	1.058903	0.482512
C	2.226601	0.785830	1.593966
H	1.709914	0.507285	2.504377
C	3.612328	0.829066	1.565403
H	4.178523	0.584366	2.456503
C	4.275519	1.183838	0.400514
H	5.357998	1.218230	0.379254
C	3.556212	1.496381	-0.736199
H	4.065200	1.778037	-1.649930

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	O7	1.436983
S1	N3	1.597272
S1	C5	1.751954
S1	N6	1.625186
C2	N6	1.301255
C2	C21	1.454672
C2	O4	1.319114
N3	O4	1.421783
C5	C15	1.385642
C5	C8	1.389020
C8	C10	1.377939
C8	H9	1.084484
C10	H11	1.084806
C10	C12	1.394751
C12	C17	1.491071
C12	C13	1.390791
C13	C15	1.382302
C13	H14	1.084662
C15	H16	1.082355
C17	H20	1.093732
C17	H19	1.091223
C17	H18	1.090159
C21	C30	1.392955
C21	C22	1.393474
C22	C24	1.381296
C22	H23	1.082803
C24	C26	1.386696
C24	H25	1.083236
C26	C28	1.386597
C26	H27	1.083750
C28	C30	1.381015
C28	H29	1.083234
C30	H31	1.083191

Solvation input


CPCM Dielectric	-0.02138260355151Eh
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	-1198.50110031701956	Eh
Nuclear Repulsion	1493.82875673975263	Eh
Electronic Energy	-2692.30847820183862	Eh
One Electron Energy	-4604.68574540452664	Eh
Two Electron Energy	1912.37726720268824	Eh
Potential Energy	-2392.64125615020976	Eh
Kinetic Energy	1194.14015583319019	Eh
Virial Ratio	2.00365195363587

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.263025537	-2.981517770	1.281507766
y	-11.851921632	9.469908172	-2.382013460
z	-7.573591072	7.410872031	-0.162719041
μ [Debye]			6.887629019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.50110032	Eh
Final Single Point Energy	-1198.50110032	Eh
CPCM Dielectric	-0.0213826	Eh
Nuclear Repulsion	1493.82875674	Eh
Zero point vibrational energy	0.23422269	Eh


Total enthalpy	-1198.24986586	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02326116	Eh
Rotational entropy	0.01612325	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.05967449	Eh
Final Gibbs free energy	-1198.30954036	Eh

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