21_FREQ_B97-D4_DEF2-TZVP_DMSO

Title:	21_FREQ_B97-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486246
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( B97-D4 )

JOB |

Atomic coordinates [Å]

31
21_FREQ_B97-D4_DEF2-TZVP_DMSO
S	0.724184	2.499482	-4.044385
C	1.425833	1.776266	-1.897171
N	-0.513929	2.064628	-3.102380
O	0.088773	1.811929	-1.808997
C	0.703628	1.458414	-5.455656
N	1.961269	2.037912	-3.065820
O	0.852185	3.872208	-4.512143
C	0.529424	0.085776	-5.267145
H	0.397271	-0.317675	-4.268520
C	0.528636	-0.748382	-6.375814
H	0.397705	-1.818858	-6.238316
C	0.691140	-0.232063	-7.671003
C	0.864397	1.148776	-7.826843
H	0.995877	1.563294	-8.823101
C	0.873642	2.001571	-6.727684
H	1.010383	3.069785	-6.851570
C	0.655520	-1.145261	-8.862879
H	1.095130	-0.669623	-9.744016
H	1.187803	-2.080433	-8.659554
H	-0.381948	-1.410288	-9.106690
C	2.168160	1.456556	-0.686624
C	1.500093	1.078194	0.488694
H	0.416948	1.019181	0.505317
C	2.231997	0.773319	1.630701
H	1.713212	0.479758	2.539120
C	3.626802	0.840793	1.610933
H	4.194541	0.600889	2.506130
C	4.292583	1.215934	0.441952
H	5.377668	1.270040	0.425556
C	3.569898	1.524624	-0.704426
H	4.079860	1.822019	-1.614815

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	1.455870
S1	N3	1.615362
S1	C5	1.753833
S1	N6	1.643477
C2	N6	1.311827
C2	C21	1.455571
C2	O4	1.340439
N3	O4	1.449119
C5	C15	1.393549
C5	C8	1.396431
C8	C10	1.387432
C8	H9	1.085122
C10	H11	1.087183
C10	C12	1.403748
C12	C17	1.501921
C12	C13	1.400364
C13	H14	1.087034
C13	C15	1.391221
C15	H16	1.084033
C17	H20	1.098191
C17	H19	1.095086
C17	H18	1.093568
C21	C30	1.403503
C21	C22	1.403867
C22	C24	1.390256
C22	H23	1.084879
C24	C26	1.396576
C24	H25	1.086527
C26	C28	1.396607
C26	H27	1.086857
C28	C30	1.389873
C28	H29	1.086557
C30	H31	1.085041

Solvation input


CPCM Dielectric	-0.02125531392333Eh
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	-1198.48195313393489	Eh
Nuclear Repulsion	1482.88908590066330	Eh
Electronic Energy	-2681.34978372067508	Eh
One Electron Energy	-4583.75373789799596	Eh
Two Electron Energy	1902.40395417732088	Eh
Potential Energy	-2393.27923050595155	Eh
Kinetic Energy	1194.79727737201665	Eh
Virial Ratio	2.00308393384527

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.180259942	-2.989006062	1.191253880
y	-11.844978547	9.449037431	-2.395941116
z	-7.593991770	7.295557612	-0.298434158
μ [Debye]			6.843378721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.48195313	Eh
Dispersion correction	-0.16394224	Eh
Final Single Point Energy	-1198.64589537	Eh
CPCM Dielectric	-0.02125531	Eh
Nuclear Repulsion	1482.8890859	Eh
Zero point vibrational energy	0.22914321	Eh


Total enthalpy	-1198.39923427	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02430892	Eh
Rotational entropy	0.01614085	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06073986	Eh
Final Gibbs free energy	-1198.45997414	Eh

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