/GSH GSH-H_cc_252_OptFreq

Title:	/GSH GSH-H_cc_252_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303255
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_252_OptFreq
N	-1.357518	-2.017756	2.802877
H	-1.121323	-2.171807	3.778151
C	-2.704161	-2.419013	2.457547
H	-3.280501	-1.593890	2.029592
C	-3.384108	-2.886844	3.744648
O	-2.812414	-2.906913	4.795084
C	-0.475505	-1.344767	2.057312
C	-0.867471	-1.071934	0.592102
O	0.599388	-0.962939	2.521607
N	-0.030683	-0.041305	0.009162
H	-1.871387	-0.646767	0.618908
C	-0.952227	-2.361451	-0.258071
H	-0.411259	0.893454	0.033837
H	-0.096253	-2.427098	-0.922672
H	-0.929242	-3.250856	0.372361
O	-4.653540	-3.281391	3.622120
H	-4.976768	-3.208594	2.717807
H	-2.722809	-3.243598	1.739812
S	-2.468694	-2.500617	-1.232089
H	-2.222535	-1.474877	-2.056042
C	1.331637	-0.013980	-0.009750
O	1.918394	1.062064	-0.044283
C	2.116264	-1.315184	-0.068536
H	1.623384	-2.110880	0.485958
H	2.131488	-1.614641	-1.120624
C	3.560188	-1.146926	0.404262
H	4.030569	-0.319447	-0.130202
H	4.120563	-2.049831	0.164167
C	3.694686	-0.928000	1.911053
H	3.226206	-1.752239	2.453681
N	3.021882	0.328992	2.366150
H	2.920108	0.978861	1.572865
H	2.067433	0.101867	2.680010
C	5.141100	-0.824930	2.385371
O	5.526001	0.075852	3.083918
O	5.878570	-1.842433	1.961855
H	6.777007	-1.746144	2.310003
H	3.591624	0.753828	3.104677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.446965
N1	C7	1.336686
N1	H2	1.015224
C3	C5	1.528994
C3	H4	1.093682
C3	H18	1.093358
C5	O16	1.334967
C5	O6	1.196099
C7	C8	1.541076
C7	O9	1.231567
C8	C12	1.546878
C8	N10	1.449907
C8	H11	1.090565
N10	C21	1.362725
N10	H13	1.009565
C12	S19	1.807692
C12	H15	1.090419
C12	H14	1.085677
O16	H17	0.963098
S19	H20	1.338520
C21	C23	1.520601
C21	O22	1.226111
C23	C26	1.528648
C23	H25	1.093981
C23	H24	1.087900
C26	C29	1.528541
C26	H27	1.091619
C26	H28	1.089451
C29	C34	1.525685
C29	N31	1.496599
C29	H30	1.092377
N31	H32	1.030528
N31	H33	1.030081
N31	H38	1.024946
C34	O36	1.326100
C34	O35	1.203131
O36	H37	0.968332

Total SCF energy

	Value	Units
Total Energy	-1406.23444417	Eh
Nuclear Repulsion	1802.52253430	Eh
Electronic Energy	-3208.75697847	Eh
One Electron Energy	-5488.08178060	Eh
Two Electron Energy	2279.32480213	Eh
Potential Energy	-2806.88216758	Eh
Kinetic Energy	1400.64772341	Eh
Virial Ratio	2.00398867
Dispersion correction	-0.080460692	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.00689	-2.79893	1.20796
y	0.09937	0.08797	0.18734
z	-6.77530	5.83222	-0.94308
μ [Debye]			3.92431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23444417	Eh
Final Single Point Energy	-1406.31964066
Nuclear Repulsion	1802.5225343	Eh
Zero point vibrational energy	0.31093152	Eh
Dispersion correction	-0.080460692	Eh


Total enthalpy	-1405.98475771	Eh
Final Gibbs free energy	-1406.05076474	Eh

Report data

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