31_FREQ_OPBE_DEF2-TZVP_DMSO

Title:	31_FREQ_OPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486294
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( OPBE )

JOB |

Atomic coordinates [Å]

35
31_FREQ_OPBE_DEF2-TZVP_DMSO
S	4.567881	3.353261	-13.378437
S	5.590563	3.968101	-15.726361
O	4.354451	1.961968	-13.003577
N	4.181501	3.848523	-14.821099
C	6.688856	4.004777	-14.347733
C	3.625504	4.341563	-12.254208
N	6.125595	3.772530	-13.173800
C	3.013657	3.744159	-11.153096
H	3.098774	2.672022	-10.994569
N	7.988789	4.231533	-14.553998
H	8.241374	4.465736	-15.504051
C	2.290653	4.534003	-10.262383
H	1.812949	4.061146	-9.404326
C	2.165105	5.915590	-10.448724
C	2.791712	6.490501	-11.566544
H	2.708804	7.563978	-11.737875
C	3.516551	5.719357	-12.464831
H	3.992010	6.182846	-13.326480
C	1.384754	6.764172	-9.490259
H	0.976015	6.171108	-8.666485
H	2.016521	7.555998	-9.066636
H	0.551505	7.264243	-10.001778
C	9.126493	4.133718	-13.607368
C	9.211684	2.725156	-13.009089
H	9.297151	1.972043	-13.800880
H	10.100809	2.655967	-12.372485
H	8.337076	2.491347	-12.395855
C	9.002682	5.195633	-12.508061
H	8.122543	5.027409	-11.881269
H	9.889826	5.159502	-11.865720
H	8.935796	6.198850	-12.944560
C	10.375993	4.409801	-14.449261
H	10.334214	5.408229	-14.902030
H	11.265164	4.361791	-13.813350
H	10.486239	3.665870	-15.247824

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	1.456629
S1	C6	1.768815
S1	N4	1.573483
S1	N7	1.626080
S2	C5	1.763011
S2	N4	1.679063
C5	N10	1.335586
C5	N7	1.322619
C6	C17	1.398052
C6	C8	1.394165
C8	C12	1.392824
C8	H9	1.087131
N10	H11	1.010570
N10	C23	1.483255
C12	H13	1.089980
C12	C14	1.399739
C14	C15	1.404521
C14	C19	1.499231
C15	C17	1.388155
C15	H16	1.090221
C17	H18	1.087806
C19	H22	1.098192
C19	H21	1.097987
C19	H20	1.094256
C23	C24	1.532724
C23	C32	1.531749
C23	C28	1.533450
C24	H26	1.095717
C24	H27	1.093463
C24	H25	1.096092
C28	H31	1.096107
C28	H30	1.095870
C28	H29	1.093532
C32	H34	1.094218
C32	H33	1.097089
C32	H35	1.096946

Solvation input


CPCM Dielectric	-0.02648133481723Eh
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	-1503.28183552000496	Eh
Nuclear Repulsion	1641.91456385006700	Eh
Electronic Energy	-3145.16991803525480	Eh
One Electron Energy	-5325.23778992889584	Eh
Two Electron Energy	2180.06787189364104	Eh
Potential Energy	-3002.55495514986796	Eh
Kinetic Energy	1499.27311962986323	Eh
Virial Ratio	2.00267377293547

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.735781949	-15.822248785	1.913533164
y	9.541197775	-7.357293240	2.183904535
z	12.939908434	-12.152166734	0.787741700
μ [Debye]			7.647215957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.28183552	Eh
Final Single Point Energy	-1503.28183552	Eh
CPCM Dielectric	-0.02648133	Eh
Nuclear Repulsion	1641.91456385	Eh
Zero point vibrational energy	0.27462378	Eh


Total enthalpy	-1502.98681144	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02949628	Eh
Rotational entropy	0.01615334	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06599622	Eh
Final Gibbs free energy	-1503.05280765	Eh

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