21_FREQ_TPSSh_DEF2-TZVP_DMSO

Title:	21_FREQ_TPSSh_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486321
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

31
21_FREQ_TPSSh_DEF2-TZVP_DMSO
S	0.712714	2.435762	-4.022456
C	1.432162	1.749748	-1.881066
N	-0.506010	1.973682	-3.083677
O	0.102505	1.759674	-1.787474
C	0.690305	1.410296	-5.451412
N	1.961216	2.007719	-3.049488
O	0.824273	3.807677	-4.486062
C	0.454285	0.042354	-5.302955
H	0.273272	-0.376985	-4.321016
C	0.452753	-0.764818	-6.429745
H	0.272037	-1.828579	-6.320808
C	0.678248	-0.228159	-7.705181
C	0.913425	1.145609	-7.822457
H	1.093539	1.575567	-8.801519
C	0.921391	1.971976	-6.705533
H	1.102281	3.034416	-6.800221
C	0.645990	-1.111964	-8.920939
H	1.116162	-0.624525	-9.775858
H	1.152035	-2.060524	-8.728728
H	-0.389220	-1.344340	-9.191574
C	2.183288	1.458705	-0.663985
C	1.518869	1.099977	0.516786
H	0.438280	1.035891	0.533701
C	2.252910	0.823206	1.662345
H	1.738866	0.545222	2.574778
C	3.644860	0.900105	1.638612
H	4.213582	0.682546	2.535376
C	4.306896	1.256136	0.464227
H	5.388576	1.317130	0.446156
C	3.582003	1.536673	-0.685832
H	4.087190	1.818589	-1.601139

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	1.452421
S1	N3	1.606273
S1	C5	1.758976
S1	N6	1.639709
C2	N6	1.308303
C2	C21	1.459514
C2	O4	1.332984
N3	O4	1.447837
C5	C15	1.393451
C5	C8	1.396070
C8	C10	1.386068
C8	H9	1.082966
C10	H11	1.084487
C10	C12	1.401994
C12	C17	1.503403
C12	C13	1.398678
C13	H14	1.084374
C13	C15	1.389412
C15	H16	1.081881
C17	H20	1.094944
C17	H19	1.092150
C17	H18	1.090663
C21	C30	1.401057
C21	C22	1.401556
C22	C24	1.388425
C22	H23	1.082620
C24	C26	1.394275
C24	H25	1.083536
C26	C28	1.394356
C26	H27	1.083957
C28	C30	1.388095
C28	H29	1.083549
C30	H31	1.082810

Solvation input


CPCM Dielectric	-0.02182631534496Eh
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	-1199.14361781040475	Eh
Nuclear Repulsion	1483.13800414641878	Eh
Electronic Energy	-2682.25979549062458	Eh
One Electron Energy	-4583.48824496468933	Eh
Two Electron Energy	1901.22844947406475	Eh
Potential Energy	-2393.90990846269051	Eh
Kinetic Energy	1194.76629065228576	Eh
Virial Ratio	2.00366375180851

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.194629508	-2.937332083	1.257297426
y	-11.420125378	9.071658180	-2.348467197
z	-7.790450866	7.539512147	-0.250938719
μ [Debye]			6.800943918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.14361781	Eh
Final Single Point Energy	-1199.14361781	Eh
CPCM Dielectric	-0.02182632	Eh
Nuclear Repulsion	1483.13800415	Eh
Zero point vibrational energy	0.2327923	Eh


Total enthalpy	-1198.89348584	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02405746	Eh
Rotational entropy	0.01613712	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06048467	Eh
Final Gibbs free energy	-1198.95397051	Eh

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