21_FREQ_wB97X-D4_DEF2-TZVP_DMSO

Title:	21_FREQ_wB97X-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486288
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( wB97X-D4 )

JOB |

Atomic coordinates [Å]

31
21_FREQ_wB97X-D4_DEF2-TZVP_DMSO
S	0.715070	2.487008	-4.035518
C	1.420859	1.779873	-1.910545
N	-0.494765	2.066531	-3.096062
O	0.102237	1.815321	-1.817536
C	0.693598	1.450789	-5.442916
N	1.949789	2.040303	-3.070356
O	0.837484	3.844623	-4.503812
C	0.480979	0.086537	-5.263968
H	0.314094	-0.315311	-4.271429
C	0.483502	-0.741085	-6.370697
H	0.320011	-1.806115	-6.242744
C	0.689866	-0.224063	-7.654408
C	0.900109	1.145321	-7.803406
H	1.062694	1.557945	-8.793337
C	0.905221	1.991248	-6.702883
H	1.068965	3.054746	-6.819518
C	0.669131	-1.138861	-8.848277
H	0.997445	-0.620004	-9.749787
H	1.316308	-2.003565	-8.683145
H	-0.343734	-1.515573	-9.017632
C	2.173449	1.455742	-0.694905
C	1.504993	1.075746	0.469381
H	0.423467	1.016479	0.482558
C	2.234794	0.770138	1.608226
H	1.719021	0.473492	2.514501
C	3.623977	0.842436	1.586083
H	4.191351	0.602387	2.478885
C	4.288665	1.221143	0.423814
H	5.371224	1.278044	0.408926
C	3.566161	1.528945	-0.718546
H	4.072720	1.828548	-1.628092

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	1.441320
S1	N3	1.588420
S1	C5	1.747850
S1	N6	1.629605
C2	C21	1.466026
C2	N6	1.301058
C2	O4	1.322373
N3	O4	1.433229
C5	C15	1.387226
C5	C8	1.392269
C8	C10	1.381960
C8	H9	1.083728
C10	H11	1.085076
C10	C12	1.399218
C12	C17	1.504197
C12	C13	1.393418
C13	C15	1.388081
C13	H14	1.084738
C15	H16	1.082333
C17	H18	1.090744
C17	H20	1.093841
C17	H19	1.092621
C21	C30	1.394835
C21	C22	1.395275
C22	C24	1.386713
C22	H23	1.083229
C24	C26	1.391239
C24	H25	1.084138
C26	H27	1.084727
C26	C28	1.391438
C28	H29	1.084156
C28	C30	1.386269
C30	H31	1.083346

Solvation input


CPCM Dielectric	-0.02290581882674Eh
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	-1199.32334544298828	Eh
Nuclear Repulsion	1490.49554806514288	Eh
Electronic Energy	-2689.79598927126062	Eh
One Electron Energy	-4597.12580045598588	Eh
Two Electron Energy	1907.32981118472526	Eh
Potential Energy	-2394.52510242926837	Eh
Kinetic Energy	1195.20175698628032	Eh
Virial Ratio	2.00344844578132

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.228253435	-2.926824639	1.301428796
y	-11.798936492	9.387070489	-2.411866003
z	-7.588274239	7.450095512	-0.138178727
μ [Debye]			6.974865953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.32334544	Eh
Dispersion correction	-0.08510263	Eh
Final Single Point Energy	-1199.40844807	Eh
CPCM Dielectric	-0.02290582	Eh
Nuclear Repulsion	1490.49554807	Eh
Zero point vibrational energy	0.23747473	Eh


Total enthalpy	-1199.15406372	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02339312	Eh
Rotational entropy	0.01612929	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.05981249	Eh
Final Gibbs free energy	-1199.21387621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License