/GSH GSH-H_tt_183_OptFreq

Title:	/GSH GSH-H_tt_183_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302299
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_tt_183_OptFreq
N	0.153306	2.572816	-1.657865
H	1.035609	2.418900	-1.198363
C	0.059503	3.442369	-2.802085
H	-0.631443	4.265685	-2.619873
C	-0.400492	2.712369	-4.049119
O	-0.156335	1.550988	-4.316977
C	-0.979806	2.008432	-1.172433
C	-0.860037	1.181003	0.118417
O	-2.058887	2.163628	-1.706843
N	0.015827	0.008544	-0.015312
H	-1.858270	0.775437	0.272550
C	-0.506800	2.057613	1.321331
H	-0.442252	-0.886333	-0.040672
H	0.419804	2.601627	1.158742
H	-1.321473	2.768195	1.455663
O	-1.070329	3.500602	-4.868910
H	-1.311364	2.999211	-5.660817
H	1.047463	3.851738	-3.018198
S	-0.362601	0.995257	2.785248
H	-0.392347	1.977358	3.691266
C	1.345642	0.012164	-0.002705
O	2.016180	1.060577	0.007237
C	2.064576	-1.319666	-0.002277
H	2.749340	-1.274980	0.848276
H	1.380447	-2.144555	0.195550
C	2.838707	-1.629477	-1.301565
H	2.165560	-2.075753	-2.032213
H	3.592608	-2.385527	-1.072428
C	3.509141	-0.462123	-2.023266
H	4.191600	-0.858065	-2.778776
N	4.306177	0.414916	-1.106313
H	3.608067	0.777784	-0.400563
H	5.086865	-0.065576	-0.667231
C	2.568882	0.511281	-2.753040
O	2.910709	1.661474	-2.922268
O	1.457392	-0.047448	-3.134723
H	0.839947	0.618836	-3.587798
H	4.632628	1.222495	-1.643272

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	1.440195
N1	C7	1.355771
N1	H2	1.006623
C3	C5	1.516440
C3	H18	1.091033
C3	H4	1.090164
C5	O16	1.319867
C5	O6	1.216621
C7	C8	1.537946
C7	O9	1.214123
C8	C12	1.529779
C8	N10	1.469585
C8	H11	1.088444
N10	C21	1.329880
N10	H13	1.005626
C12	S19	1.814510
C12	H15	1.089341
C12	H14	1.086730
O16	H17	0.967785
S19	H20	1.336516
C21	C23	1.513485
C21	O22	1.244544
C23	C26	1.543830
C23	H24	1.092858
C23	H25	1.089775
C26	C29	1.527432
C26	H28	1.092008
C26	H27	1.089099
C29	C34	1.537587
C29	N31	1.498421
C29	H30	1.092390
N31	H32	1.056936
N31	H38	1.023269
N31	H33	1.016435
C34	O36	1.301257
C34	O35	1.211787
O36	H37	1.015111

Total SCF energy

	Value	Units
Total Energy	-1406.25171998	Eh
Nuclear Repulsion	1957.73573318	Eh
Electronic Energy	-3363.98745316	Eh
One Electron Energy	-5799.67217490	Eh
Two Electron Energy	2435.68472173	Eh
Potential Energy	-2806.91691912	Eh
Kinetic Energy	1400.66519914	Eh
Virial Ratio	2.00398848
Dispersion correction	-0.084374116	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.05942	-6.28088	3.77854
y	-5.38622	3.81992	-1.56630
z	5.07336	-4.73665	0.33671
μ [Debye]			10.43192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25171998	Eh
Final Single Point Energy	-1406.34202703
Nuclear Repulsion	1957.73573318	Eh
Zero point vibrational energy	0.31153535	Eh
Dispersion correction	-0.084374116	Eh


Total enthalpy	-1406.00757689	Eh
Final Gibbs free energy	-1406.0717563	Eh

Report data

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