21_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO

Title:	21_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486291
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

31
21_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
S	0.703298	2.454489	-4.024187
C	1.424540	1.765743	-1.896424
N	-0.495731	2.022071	-3.078328
O	0.107703	1.780672	-1.802916
C	0.685996	1.424350	-5.440612
N	1.941107	2.031093	-3.056189
O	0.807979	3.811970	-4.491137
C	0.457188	0.063146	-5.285285
H	0.273883	-0.351681	-4.303826
C	0.463340	-0.749021	-6.399040
H	0.287289	-1.810852	-6.283518
C	0.689625	-0.223806	-7.671277
C	0.916495	1.141986	-7.798175
H	1.096553	1.564840	-8.777980
C	0.916840	1.972197	-6.691859
H	1.092641	3.032461	-6.796796
C	0.667589	-1.117461	-8.873578
H	1.092818	-0.621031	-9.743762
H	1.222602	-2.036697	-8.686642
H	-0.358723	-1.401819	-9.114928
C	2.179458	1.457894	-0.685241
C	1.518352	1.093062	0.484857
H	0.439404	1.034870	0.503064
C	2.248652	0.802161	1.621727
H	1.735946	0.517977	2.530608
C	3.633480	0.872856	1.595861
H	4.201762	0.644062	2.487798
C	4.292340	1.235827	0.430486
H	5.372258	1.291834	0.411518
C	3.569475	1.529194	-0.710013
H	4.074522	1.816380	-1.621353

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	1.439359
S1	N3	1.587232
S1	C5	1.751498
S1	N6	1.627408
C2	N6	1.297038
C2	C21	1.460012
C2	O4	1.320237
N3	O4	1.431461
C5	C15	1.385296
C5	C8	1.389013
C8	C10	1.378442
C8	H9	1.081177
C10	H11	1.082508
C10	C12	1.394863
C12	C17	1.498210
C12	C13	1.390310
C13	C15	1.383179
C13	H14	1.082240
C15	H16	1.079851
C17	H20	1.091982
C17	H19	1.089945
C17	H18	1.088339
C21	C30	1.392065
C21	C22	1.392585
C22	C24	1.382185
C22	H23	1.080670
C24	C26	1.386873
C24	H25	1.081523
C26	C28	1.387063
C26	H27	1.082055
C28	C30	1.381787
C28	H29	1.081536
C30	H31	1.080782

Solvation input


CPCM Dielectric	-0.02307743294948Eh
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	-1198.68788393085651	Eh
Nuclear Repulsion	1491.52586355843641	Eh
Electronic Energy	-2690.19067359670953	Eh
One Electron Energy	-4599.58553870026117	Eh
Two Electron Energy	1909.39486510355187	Eh
Potential Energy	-2393.37998804430572	Eh
Kinetic Energy	1194.69210411344898	Eh
Virial Ratio	2.00334461055166

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.266950908	-2.940477011	1.326473898
y	-11.576621664	9.164899150	-2.411722513
z	-7.709081240	7.512949755	-0.196131485
μ [Debye]			7.013891601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.68788393	Eh
Final Single Point Energy	-1198.68788393	Eh
CPCM Dielectric	-0.02307743	Eh
Nuclear Repulsion	1491.52586356	Eh
Zero point vibrational energy	0.23714136	Eh


Total enthalpy	-1198.43383892	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02349012	Eh
Rotational entropy	0.01612631	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.05990651	Eh
Final Gibbs free energy	-1198.49374543	Eh

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