21_FREQ_B3LYP_DEF2-TZVP_DMSO

Title:	21_FREQ_B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486290
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

31
21_FREQ_B3LYP_DEF2-TZVP_DMSO
S	0.700870	2.461391	-4.025246
C	1.425661	1.768442	-1.881630
N	-0.514959	2.024400	-3.074297
O	0.098885	1.783531	-1.786406
C	0.684428	1.423402	-5.452558
N	1.947371	2.033705	-3.047700
O	0.808949	3.828229	-4.494835
C	0.458383	0.055452	-5.297818
H	0.279512	-0.362831	-4.316425
C	0.463176	-0.759093	-6.417668
H	0.290085	-1.822069	-6.300032
C	0.684964	-0.231903	-7.696474
C	0.909673	1.141448	-7.821546
H	1.086840	1.567461	-8.801558
C	0.911464	1.974597	-6.710729
H	1.085570	3.035612	-6.817466
C	0.659083	-1.125617	-8.904584
H	1.119304	-0.642306	-9.766102
H	1.177605	-2.065796	-8.708951
H	-0.372406	-1.374759	-9.170940
C	2.181425	1.462140	-0.668682
C	1.520251	1.093998	0.509795
H	0.440868	1.032691	0.530513
C	2.254381	0.803473	1.650791
H	1.741086	0.518273	2.560153
C	3.645124	0.876294	1.625951
H	4.214252	0.648337	2.518587
C	4.305066	1.241769	0.454849
H	5.385819	1.299784	0.435114
C	3.579404	1.535214	-0.690322
H	4.086549	1.823495	-1.600931

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	1.449290
S1	N3	1.604215
S1	C5	1.764911
S1	N6	1.640816
C2	N6	1.304709
C2	C21	1.461589
C2	O4	1.330274
N3	O4	1.446888
C5	C15	1.392248
C5	C8	1.395109
C8	C10	1.384764
C8	H9	1.081706
C10	H11	1.083382
C10	C12	1.400880
C12	C17	1.502972
C12	C13	1.397222
C13	C15	1.388544
C13	H14	1.083189
C15	H16	1.080490
C17	H20	1.094069
C17	H19	1.091363
C17	H18	1.089773
C21	C30	1.400055
C21	C22	1.400531
C22	C24	1.387524
C22	H23	1.081321
C24	C26	1.392870
C24	H25	1.082474
C26	C28	1.393045
C26	H27	1.082899
C28	C30	1.387124
C28	H29	1.082489
C30	H31	1.081439

Solvation input


CPCM Dielectric	-0.02257360036775Eh
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	-1198.56709391081517	Eh
Nuclear Repulsion	1482.98246688946529	Eh
Electronic Energy	-2681.52698804496094	Eh
One Electron Energy	-4582.89203581914171	Eh
Two Electron Energy	1901.36504777418077	Eh
Potential Energy	-2392.94278007031880	Eh
Kinetic Energy	1194.37568615950340	Eh
Virial Ratio	2.00350928757164

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.276968060	-2.970842004	1.306126056
y	-11.617087387	9.201244578	-2.415842809
z	-7.769897634	7.520204561	-0.249693073
μ [Debye]			7.009377668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.56709391	Eh
Final Single Point Energy	-1198.56709391	Eh
CPCM Dielectric	-0.0225736	Eh
Nuclear Repulsion	1482.98246689	Eh
Zero point vibrational energy	0.23354941	Eh


Total enthalpy	-1198.31636535	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02377846	Eh
Rotational entropy	0.01614189	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06021043	Eh
Final Gibbs free energy	-1198.37657578	Eh

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