31_FREQ_wB97X-D4_DEF2-TZVP_DMSO

Title:	31_FREQ_wB97X-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486254
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( wB97X-D4 )

JOB |

Atomic coordinates [Å]

35
31_FREQ_wB97X-D4_DEF2-TZVP_DMSO
S	4.552828	3.265946	-13.423511
S	5.553511	3.988450	-15.774382
O	4.311960	1.892291	-13.041715
N	4.167190	3.732463	-14.853936
C	6.656704	3.963172	-14.404550
C	3.673464	4.273038	-12.286834
N	6.114105	3.657467	-13.248050
C	3.028670	3.701448	-11.202503
H	3.048155	2.628188	-11.062258
N	7.942053	4.225110	-14.592621
H	8.218990	4.486684	-15.526598
C	2.358820	4.525389	-10.305206
H	1.849310	4.084393	-9.454858
C	2.333562	5.905950	-10.481414
C	2.996184	6.456616	-11.584538
H	2.983742	7.531607	-11.733597
C	3.663051	5.650436	-12.487622
H	4.171209	6.080084	-13.343581
C	1.606350	6.800349	-9.513817
H	1.193679	6.229216	-8.681017
H	2.280120	7.562780	-9.114279
H	0.786282	7.320396	-10.016668
C	9.019237	4.167407	-13.574097
C	9.124083	2.754144	-12.997535
H	9.302352	2.030230	-13.796666
H	9.963333	2.713598	-12.299109
H	8.216029	2.474599	-12.463505
C	8.757513	5.197400	-12.473168
H	7.840261	4.971555	-11.929249
H	9.591141	5.187948	-11.766831
H	8.677198	6.199470	-12.901980
C	10.306982	4.519896	-14.317441
H	10.242162	5.521513	-14.751763
H	11.146642	4.499436	-13.620900
H	10.502356	3.799982	-15.117095

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	1.445930
S1	C6	1.754865
S1	N4	1.553213
S1	N7	1.619154
S2	C5	1.759009
S2	N4	1.683638
C5	N10	1.325181
C5	N7	1.313530
C6	C17	1.391995
C6	C8	1.385008
C8	C12	1.390223
C8	H9	1.082560
N10	H11	1.008676
N10	C23	1.483592
C12	H13	1.084974
C12	C14	1.391990
C14	C15	1.399708
C14	C19	1.505002
C15	C17	1.382099
C15	H16	1.085347
C17	H18	1.084199
C19	H22	1.093535
C19	H21	1.093114
C19	H20	1.090892
C23	C24	1.529944
C23	C32	1.528102
C23	C28	1.530173
C24	H26	1.092604
C24	H27	1.089906
C24	H25	1.092905
C28	H31	1.092920
C28	H30	1.092674
C28	H29	1.090048
C32	H34	1.091154
C32	H33	1.093652
C32	H35	1.093569

Solvation input


CPCM Dielectric	-0.02890834030674Eh
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	-1503.88827130431446	Eh
Nuclear Repulsion	1656.73615876921076	Eh
Electronic Energy	-3160.59552819530063	Eh
One Electron Energy	-5352.50670864091990	Eh
Two Electron Energy	2191.91118044561927	Eh
Potential Energy	-3003.12836448575035	Eh
Kinetic Energy	1499.24009318143590	Eh
Virial Ratio	2.00310035606973

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.566457174	-15.485573232	2.080883941
y	10.344665356	-7.902600740	2.442064616
z	13.608392788	-12.900985637	0.707407151
μ [Debye]			8.350950526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.8882713	Eh
Dispersion correction	-0.09363771	Eh
Final Single Point Energy	-1503.98190901	Eh
CPCM Dielectric	-0.02890834	Eh
Nuclear Repulsion	1656.73615877	Eh
Zero point vibrational energy	0.28333886	Eh


Total enthalpy	-1503.67895129	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02804863	Eh
Rotational entropy	0.01612448	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06451971	Eh
Final Gibbs free energy	-1503.743471	Eh

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