21_FREQ_BP86_DEF2-TZVP_DMSO

Title:	21_FREQ_BP86_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486263
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

31
21_FREQ_BP86_DEF2-TZVP_DMSO
S	0.723182	2.454999	-4.031183
C	1.440901	1.757736	-1.872465
N	-0.510869	2.000101	-3.078977
O	0.099163	1.776204	-1.781121
C	0.695499	1.417443	-5.467568
N	1.976305	2.012145	-3.047794
O	0.843058	3.836956	-4.500933
C	0.477724	0.041794	-5.311086
H	0.315108	-0.381174	-4.319524
C	0.470555	-0.772284	-6.440158
H	0.304292	-1.844994	-6.323634
C	0.671383	-0.236709	-7.726724
C	0.888494	1.146034	-7.850376
H	1.050694	1.578576	-8.839492
C	0.902428	1.979596	-6.732108
H	1.070772	3.050844	-6.834156
C	0.631016	-1.125348	-8.939888
H	1.106316	-0.645142	-9.804799
H	1.128581	-2.085817	-8.746002
H	-0.412331	-1.351678	-9.213442
C	2.187154	1.462512	-0.649974
C	1.516738	1.092737	0.532152
H	0.429223	1.022941	0.544896
C	2.248647	0.810972	1.684539
H	1.726370	0.524093	2.598190
C	3.646195	0.892398	1.669913
H	4.214518	0.670087	2.574427
C	4.314898	1.258700	0.495816
H	5.403673	1.324083	0.482952
C	3.592571	1.544858	-0.661238
H	4.106425	1.836104	-1.577392

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	1.464527
S1	N3	1.623733
S1	C5	1.772143
S1	N6	1.653327
C2	N6	1.316351
C2	C21	1.462373
C2	O4	1.344971
N3	O4	1.451447
C5	C15	1.399249
C5	C8	1.401543
C8	C10	1.391969
C8	H9	1.090202
C10	H11	1.091755
C10	C12	1.407986
C12	C17	1.504352
C12	C13	1.405135
C13	H14	1.091674
C13	C15	1.394827
C15	H16	1.089186
C17	H20	1.102103
C17	H19	1.098937
C17	H18	1.097533
C21	C30	1.407872
C21	C22	1.408408
C22	C24	1.393943
C22	H23	1.089827
C24	C26	1.399994
C24	H25	1.090794
C26	C28	1.399945
C26	H27	1.091127
C28	C30	1.393706
C28	H29	1.090812
C30	H31	1.090050

Solvation input


CPCM Dielectric	-0.02143812504388Eh
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	-1199.14431484240481	Eh
Nuclear Repulsion	1474.69036727200250	Eh
Electronic Energy	-2673.81324398936340	Eh
One Electron Energy	-4566.87357930967846	Eh
Two Electron Energy	1893.06033532031506	Eh
Potential Energy	-2393.75636592143655	Eh
Kinetic Energy	1194.61205107903174	Eh
Virial Ratio	2.00379392101334

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.122668650	-2.954400651	1.168267999
y	-11.552489513	9.190353037	-2.362136475
z	-7.792094838	7.445210804	-0.346884034
μ [Debye]			6.756052885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.14431484	Eh
Final Single Point Energy	-1199.14431484	Eh
CPCM Dielectric	-0.02143813	Eh
Nuclear Repulsion	1474.69036727	Eh
Zero point vibrational energy	0.22655721	Eh


Total enthalpy	-1198.90004485	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02463989	Eh
Rotational entropy	0.01615267	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06108264	Eh
Final Gibbs free energy	-1198.9611275	Eh

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