44_FREQ_BP86_DEF2-TZVP_DMSO

Title:	44_FREQ_BP86_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486251
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

36
44_FREQ_BP86_DEF2-TZVP_DMSO
S	0.179740	13.214765	6.522554
S	0.961784	15.416190	7.817492
N	1.137841	13.808722	7.637317
O	-0.765326	12.192920	6.947833
C	-0.289093	15.630068	6.432055
N	-0.616447	14.496282	5.849776
O	0.326907	15.757868	9.087018
C	-1.802270	16.980796	5.070842
H	-2.746909	17.278182	5.552386
H	-1.942150	16.022720	4.559298
N	-0.788357	16.817353	6.132826
O	2.197478	16.124334	7.493602
C	-1.341311	18.061501	4.093779
H	-0.440211	17.719814	3.551687
H	-2.140687	18.265227	3.369592
O	-1.066795	19.293923	4.770327
C	-0.025733	19.111423	5.735996
H	0.138648	20.084216	6.217066
H	0.905916	18.793140	5.232530
C	-0.421856	18.081620	6.795102
H	0.407365	17.922853	7.492333
H	-1.299796	18.434816	7.357839
C	1.188698	12.535514	5.234101
C	2.441927	13.093764	4.956015
H	2.823558	13.923406	5.551285
C	3.198291	12.564444	3.912744
H	4.177420	12.995025	3.694030
C	2.726394	11.486759	3.141288
C	1.463273	10.950653	3.444730
H	1.077280	10.115917	2.856446
C	0.689305	11.463042	4.485552
H	-0.286744	11.036677	4.714884
C	3.567592	10.905205	2.037435
H	4.181835	11.677259	1.554631
H	2.946090	10.415045	1.276510
H	4.256320	10.145273	2.441264

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	O4	1.455397
S1	N6	1.651917
S1	C23	1.771860
S1	N3	1.585383
S2	N3	1.627087
S2	O12	1.460586
S2	O7	1.459969
S2	C5	1.878796
C5	N11	1.322289
C5	N6	1.315933
C8	H9	1.101211
C8	N11	1.477343
C8	H10	1.095059
C8	C13	1.528090
N11	C20	1.473534
C13	O16	1.432459
C13	H15	1.097704
C13	H14	1.105710
O16	C17	1.431654
C17	C20	1.529416
C17	H18	1.097623
C17	H19	1.105781
C20	H21	1.094964
C20	H22	1.100999
C23	C24	1.399842
C23	C31	1.399970
C24	H25	1.090089
C24	C26	1.393083
C26	H27	1.091755
C26	C28	1.406853
C28	C29	1.405333
C28	C33	1.504763
C29	H30	1.091720
C29	C31	1.394589
C31	H32	1.089519
C33	H34	1.098390
C33	H35	1.097966
C33	H36	1.102234

Solvation input


CPCM Dielectric	-0.03280614828925Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1728.29264822684718	Eh
Nuclear Repulsion	2131.36241023830962	Eh
Electronic Energy	-3859.62225231686762	Eh
One Electron Energy	-6607.52427678417735	Eh
Two Electron Energy	2747.90202446730973	Eh
Potential Energy	-3450.68877258822431	Eh
Kinetic Energy	1722.39612436137736	Eh
Virial Ratio	2.00342344236733

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.034033130	-3.075026407	-0.040993277
y	4.129753323	-3.441225501	0.688527823
z	-20.555998015	16.629479260	-3.926518755
μ [Debye]			10.133234234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.29264823	Eh
Final Single Point Energy	-1728.29264823	Eh
CPCM Dielectric	-0.03280615	Eh
Nuclear Repulsion	2131.36241024	Eh
Zero point vibrational energy	0.26666121	Eh


Total enthalpy	-1728.00503892	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03070218	Eh
Rotational entropy	0.0164847	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06774642	Eh
Final Gibbs free energy	-1728.07278534	Eh

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