/GSH GSH-H_cc_219_OptFreq

Title:	/GSH GSH-H_cc_219_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303288
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_219_OptFreq
N	-1.006596	-2.562542	1.617989
H	-0.767650	-3.457361	2.018759
C	-1.337700	-1.495729	2.534125
H	-1.948916	-0.733318	2.056473
C	-0.090330	-0.846001	3.117917
O	1.026134	-1.263159	2.968654
C	-0.713886	-2.444479	0.318636
C	-0.978129	-1.097842	-0.360973
O	-0.256254	-3.401174	-0.317129
N	-0.023379	-0.072850	0.049148
H	-1.951254	-0.756157	-0.002654
C	-1.103663	-1.270746	-1.874399
H	-0.375950	0.870741	-0.032833
H	-1.214718	-0.294510	-2.342917
H	-0.211333	-1.735296	-2.285403
O	-0.414201	0.233517	3.830682
H	0.393686	0.609367	4.207112
H	-1.931176	-1.899692	3.355862
S	-2.500014	-2.334679	-2.317460
H	-3.396428	-1.356828	-2.487608
C	1.360064	-0.059992	0.020482
O	1.946309	0.998403	-0.014339
C	2.143696	-1.360523	0.085212
H	1.590280	-2.143268	0.593908
H	3.006779	-1.132668	0.710544
C	2.617642	-1.785411	-1.308872
H	3.377515	-1.088471	-1.662450
H	1.805988	-1.758192	-2.037362
C	3.216643	-3.190619	-1.331112
H	3.662859	-3.389350	-2.306337
N	2.181532	-4.247170	-1.064695
H	2.534929	-4.815418	-0.280678
H	1.245446	-3.855167	-0.791765
C	4.292803	-3.396971	-0.267467
O	4.209457	-4.258011	0.570438
O	5.283542	-2.531531	-0.398765
H	5.946571	-2.693030	0.288549
H	2.039424	-4.853438	-1.868760

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	1.444654
N1	C7	1.337137
N1	H2	1.009164
C3	C5	1.522791
C3	H18	1.091170
C3	H4	1.087661
C5	O16	1.333524
C5	O6	1.201163
C7	C8	1.531380
C7	O9	1.236483
C8	C12	1.528435
C8	N10	1.459574
C8	H11	1.091839
N10	C21	1.383800
N10	H13	1.010639
C12	S19	1.810539
C12	H14	1.088522
C12	H15	1.086731
O16	H17	0.967287
S19	H20	1.337423
C21	C23	1.519753
C21	O22	1.210411
C23	C26	1.532522
C23	H25	1.089895
C23	H24	1.085233
C26	C29	1.527713
C26	H28	1.090972
C26	H27	1.090023
C29	C34	1.527103
C29	N31	1.502908
C29	H30	1.090718
N31	H33	1.050911
N31	H32	1.030766
N31	H38	1.016994
C34	O36	1.322040
C34	O35	1.204334
O36	H37	0.968550

Total SCF energy

	Value	Units
Total Energy	-1406.22879911	Eh
Nuclear Repulsion	1895.41965387	Eh
Electronic Energy	-3301.64845298	Eh
One Electron Energy	-5674.52009005	Eh
Two Electron Energy	2372.87163708	Eh
Potential Energy	-2806.88353077	Eh
Kinetic Energy	1400.65473166	Eh
Virial Ratio	2.00397962
Dispersion correction	-0.082543227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63635	1.25041	0.61406
y	-0.94018	-0.71987	-1.66005
z	-5.20042	4.61746	-0.58297
μ [Debye]			4.73668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22879911	Eh
Final Single Point Energy	-1406.31591051
Nuclear Repulsion	1895.41965387	Eh
Zero point vibrational energy	0.31076371	Eh
Dispersion correction	-0.082543227	Eh


Total enthalpy	-1405.98110726	Eh
Final Gibbs free energy	-1406.04712693	Eh

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