21_FREQ_revPBE_DEF2-TZVP_DMSO

Title:	21_FREQ_revPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486347
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( revPBE )

JOB |

Atomic coordinates [Å]

31
21_FREQ_revPBE_DEF2-TZVP_DMSO
S	0.727767	2.472602	-4.033256
C	1.440831	1.768893	-1.870926
N	-0.515400	2.030753	-3.078390
O	0.095958	1.798759	-1.778660
C	0.697789	1.425613	-5.475034
N	1.982477	2.018221	-3.048417
O	0.856441	3.856444	-4.506756
C	0.480092	0.046353	-5.314514
H	0.320639	-0.376587	-4.321926
C	0.469323	-0.773899	-6.443805
H	0.303125	-1.846667	-6.320530
C	0.666379	-0.242754	-7.736925
C	0.883101	1.143222	-7.864940
H	1.041866	1.575005	-8.855759
C	0.900910	1.983173	-6.746354
H	1.069577	3.053919	-6.857066
C	0.623625	-1.140191	-8.950960
H	1.069808	-0.651951	-9.827653
H	1.150666	-2.087214	-8.763544
H	-0.419600	-1.395259	-9.201796
C	2.188249	1.466321	-0.642770
C	1.516333	1.079984	0.538275
H	0.428917	1.000918	0.550092
C	2.248458	0.791571	1.693483
H	1.723958	0.492302	2.602996
C	3.648950	0.882456	1.685016
H	4.216342	0.655385	2.590046
C	4.319793	1.264987	0.513161
H	5.409046	1.338204	0.503639
C	3.597402	1.557523	-0.646842
H	4.115863	1.860680	-1.557031

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	1.468257
S1	N3	1.628639
S1	C5	1.782080
S1	N6	1.658514
C2	N6	1.319860
C2	C21	1.469201
C2	O4	1.348365
N3	O4	1.454949
C5	C15	1.402992
C5	C8	1.405531
C8	C10	1.395789
C8	H9	1.090658
C10	H11	1.092543
C10	C12	1.411774
C12	C17	1.510332
C12	C13	1.408647
C13	H14	1.092413
C13	C15	1.398953
C15	H16	1.089588
C17	H20	1.102858
C17	H19	1.099886
C17	H18	1.098202
C21	C30	1.412107
C21	C22	1.412655
C22	C24	1.397746
C22	H23	1.090351
C24	C26	1.403463
C24	H25	1.091731
C26	C28	1.403426
C26	H27	1.092050
C28	C30	1.397510
C28	H29	1.091752
C30	H31	1.090482

Solvation input


CPCM Dielectric	-0.02089322682479Eh
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	-1198.79147936568461	Eh
Nuclear Repulsion	1470.09675841172475	Eh
Electronic Energy	-2668.86734455058468	Eh
One Electron Energy	-4557.65783674918112	Eh
Two Electron Energy	1888.79049219859644	Eh
Potential Energy	-2393.23686128196414	Eh
Kinetic Energy	1194.44538191627953	Eh
Virial Ratio	2.00363859035767

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.098355094	-2.956919143	1.141435951
y	-11.687101685	9.347670813	-2.339430872
z	-7.790580334	7.469548626	-0.321031709
μ [Debye]			6.666528145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.79147937	Eh
Final Single Point Energy	-1198.79147937	Eh
CPCM Dielectric	-0.02089323	Eh
Nuclear Repulsion	1470.09675841	Eh
Zero point vibrational energy	0.22605473	Eh


Total enthalpy	-1198.5476239	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0248882	Eh
Rotational entropy	0.016163	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06134128	Eh
Final Gibbs free energy	-1198.60896518	Eh

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