21_FREQ_M06L_DEF2-TZVP_DMSO

Title:	21_FREQ_M06L_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486256
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( M06L )

JOB |

Atomic coordinates [Å]

31
21_FREQ_M06L_DEF2-TZVP_DMSO
S	0.711580	2.487952	-4.025523
C	1.419573	1.772270	-1.903514
N	-0.508469	2.041739	-3.084607
O	0.096571	1.779651	-1.810545
C	0.699541	1.449445	-5.438641
N	1.949084	2.053889	-3.064573
O	0.810715	3.844619	-4.508036
C	0.523792	0.080302	-5.264157
H	0.384310	-0.324965	-4.269593
C	0.529225	-0.744843	-6.370341
H	0.396863	-1.812055	-6.240735
C	0.700801	-0.226101	-7.656783
C	0.874658	1.149477	-7.801894
H	1.013313	1.565452	-8.792278
C	0.876767	1.992116	-6.704125
H	1.013122	3.058468	-6.818415
C	0.674734	-1.126539	-8.845549
H	1.122085	-0.654908	-9.717476
H	1.194505	-2.062609	-8.647258
H	-0.353114	-1.387004	-9.105527
C	2.165122	1.455911	-0.699347
C	1.503340	1.105062	0.479754
H	0.422577	1.068812	0.500715
C	2.234285	0.802335	1.613920
H	1.720377	0.529883	2.526209
C	3.622292	0.845638	1.582248
H	4.190063	0.607070	2.472366
C	4.282997	1.193918	0.411344
H	5.364137	1.228435	0.387148
C	3.560609	1.499708	-0.727234
H	4.063228	1.775638	-1.644697

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	1.443327
S1	N3	1.604041
S1	C5	1.753723
S1	N6	1.625808
C2	N6	1.306809
C2	C21	1.451187
C2	O4	1.326285
N3	O4	1.434572
C5	C15	1.388291
C5	C8	1.391361
C8	C10	1.380050
C8	H9	1.082984
C10	H11	1.083171
C10	C12	1.397664
C12	C17	1.491520
C12	C13	1.394094
C13	C15	1.383886
C13	H14	1.083107
C15	H16	1.081093
C17	H20	1.091743
C17	H19	1.088902
C17	H18	1.087573
C21	C30	1.396453
C21	C22	1.396900
C22	C24	1.382844
C22	H23	1.081574
C24	C26	1.389043
C24	H25	1.081944
C26	C28	1.388829
C26	H27	1.082399
C28	C30	1.382647
C28	H29	1.081961
C30	H31	1.081897

Solvation input


CPCM Dielectric	-0.01955767598567Eh
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	-1198.96829719863308	Eh
Nuclear Repulsion	1490.69226664086364	Eh
Electronic Energy	-2689.64100616351061	Eh
One Electron Energy	-4598.64657764468029	Eh
Two Electron Energy	1909.00557148116945	Eh
Potential Energy	-2394.07091219563927	Eh
Kinetic Energy	1195.10261499700619	Eh
Virial Ratio	2.00323460274718

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.262177397	-3.043118603	1.219058794
y	-11.736187179	9.440889535	-2.295297644
z	-7.638630970	7.445712355	-0.192918615
μ [Debye]			6.624158310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.9682972	Eh
Final Single Point Energy	-1198.9682972	Eh
CPCM Dielectric	-0.01955768	Eh
Nuclear Repulsion	1490.69226664	Eh
Zero point vibrational energy	0.23517385	Eh


Total enthalpy	-1198.71612827	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02306772	Eh
Rotational entropy	0.01612713	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.05948494	Eh
Final Gibbs free energy	-1198.77561321	Eh

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