31_FREQ_PBE_DEF2-TZVP_DMSO

Title:	31_FREQ_PBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486272
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( PBE )

JOB |

Atomic coordinates [Å]

35
31_FREQ_PBE_DEF2-TZVP_DMSO
S	4.563186	3.343904	-13.402245
S	5.586848	3.985022	-15.786176
O	4.350484	1.944621	-13.011386
N	4.170192	3.845676	-14.852185
C	6.700277	4.009867	-14.393938
C	3.632635	4.341455	-12.265190
N	6.144701	3.758466	-13.216824
C	3.042889	3.745454	-11.148091
H	3.137291	2.671419	-10.989328
N	8.002713	4.243550	-14.594057
H	8.278573	4.478160	-15.544819
C	2.334091	4.543054	-10.247936
H	1.871602	4.080305	-9.373391
C	2.204437	5.925785	-10.446216
C	2.809746	6.498103	-11.580815
H	2.720161	7.573017	-11.753403
C	3.520257	5.719490	-12.489073
H	3.982060	6.171348	-13.367765
C	1.431471	6.780506	-9.480897
H	1.125481	6.209069	-8.595289
H	2.029461	7.643811	-9.152963
H	0.524840	7.183998	-9.958681
C	9.111777	4.131544	-13.602273
C	9.172607	2.705136	-13.036478
H	9.318642	1.975050	-13.845449
H	10.019635	2.626530	-12.340406
H	8.253741	2.452306	-12.492149
C	8.923350	5.164017	-12.480708
H	8.001950	4.974451	-11.915596
H	9.774196	5.106052	-11.787065
H	8.882143	6.181271	-12.895762
C	10.395156	4.439307	-14.382385
H	10.361326	5.452717	-14.809666
H	11.258231	4.379028	-13.706793
H	10.543074	3.715166	-15.197495

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	O3	1.468334
S1	C6	1.775930
S1	N4	1.583839
S1	N7	1.645428
S2	C5	1.782882
S2	N4	1.702548
C5	N10	1.338281
C5	N7	1.325694
C6	C17	1.400619
C6	C8	1.396756
C8	C12	1.396008
C8	H9	1.089802
N10	H11	1.017393
N10	C23	1.492047
C12	H13	1.092182
C12	C14	1.402879
C14	C15	1.407573
C14	C19	1.503285
C15	C17	1.391401
C15	H16	1.092361
C17	H18	1.090659
C19	H22	1.101391
C19	H21	1.100195
C19	H20	1.097484
C23	C24	1.535729
C23	C32	1.533087
C23	C28	1.536038
C24	H26	1.099159
C24	H27	1.097512
C24	H25	1.099448
C28	H31	1.099442
C28	H30	1.099290
C28	H29	1.097390
C32	H34	1.097705
C32	H33	1.100324
C32	H35	1.100302

Solvation input


CPCM Dielectric	-0.02709331490291Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1502.42868718216505	Eh
Nuclear Repulsion	1637.18793742503522	Eh
Electronic Energy	-3139.58953129229758	Eh
One Electron Energy	-5314.64562670744908	Eh
Two Electron Energy	2175.05609541515150	Eh
Potential Energy	-3000.16352561096210	Eh
Kinetic Energy	1497.73483842879705	Eh
Virial Ratio	2.00313396512716

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.605947142	-15.696857771	1.909089372
y	9.525583617	-7.256713211	2.268870406
z	13.360410907	-12.585176633	0.775234274
μ [Debye]			7.790261864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1502.42868718	Eh
Final Single Point Energy	-1502.42868718	Eh
CPCM Dielectric	-0.02709331	Eh
Nuclear Repulsion	1637.18793743	Eh
Zero point vibrational energy	0.2709555	Eh


Total enthalpy	-1502.13715989	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02985592	Eh
Rotational entropy	0.01615813	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06636064	Eh
Final Gibbs free energy	-1502.20352053	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License