/GSH GSH-H_cc_243_OptFreq

Title:	/GSH GSH-H_cc_243_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303264
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_243_OptFreq
N	-1.374815	-1.014818	-2.523645
H	-1.556182	-1.605521	-3.321204
C	-0.978861	0.334745	-2.806270
H	-1.476726	0.655847	-3.725860
C	0.519118	0.487176	-3.018344
O	1.277058	-0.458228	-3.041960
C	-1.174501	-1.762364	-1.391612
C	-0.878016	-1.116292	-0.025901
O	-1.318561	-2.965937	-1.422206
N	0.007717	0.026261	-0.010606
H	-0.427370	-1.935955	0.533732
C	-2.200406	-0.791291	0.684897
H	-0.415600	0.938509	0.081635
H	-2.870532	-1.642204	0.573201
H	-2.015981	-0.648160	1.747671
O	0.990288	1.714085	-3.193900
H	0.302602	2.386168	-3.118883
H	-1.310693	1.020864	-2.026153
S	-3.054028	0.680359	0.045536
H	-2.788298	1.495833	1.071005
C	1.367006	0.023597	0.004785
O	1.992884	1.070724	0.034473
C	2.061734	-1.329013	-0.037567
H	1.756846	-1.906779	0.838391
H	1.696844	-1.892856	-0.900678
C	3.586190	-1.208276	-0.020120
H	4.026781	-2.209834	0.015807
H	3.897676	-0.690477	0.885932
C	4.184178	-0.428250	-1.187593
H	3.765423	0.579494	-1.190595
N	3.860376	-1.047521	-2.512406
H	3.865630	-2.065224	-2.453643
H	2.922271	-0.738571	-2.850324
C	5.702175	-0.311213	-1.150472
O	6.383217	-0.526946	-2.121020
O	6.150446	0.075567	0.033910
H	7.112731	0.173764	-0.010397
H	4.603321	-0.786757	-3.169644

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	1.434565
N1	C7	1.371295
N1	H2	1.008922
C3	C5	1.520576
C3	H4	1.093902
C3	H18	1.090621
C5	O16	1.325944
C5	O6	1.211949
C7	C8	1.539636
C7	O9	1.212550
C8	C12	1.536091
C8	N10	1.445747
C8	H11	1.090008
N10	C21	1.359379
N10	H13	1.009902
C12	S19	1.817473
C12	H14	1.088852
C12	H15	1.088112
O16	H17	0.964487
S19	H20	1.336861
C21	C23	1.521182
C21	O22	1.220278
C23	C26	1.529329
C23	H25	1.093629
C23	H24	1.092736
C26	C29	1.526114
C26	H27	1.094774
C26	H28	1.089068
C29	C34	1.522955
C29	N31	1.497823
C29	H30	1.091289
N31	H33	1.043877
N31	H38	1.025635
N31	H32	1.019412
C34	O36	1.324125
C34	O35	1.205123
O36	H37	0.968297

Total SCF energy

	Value	Units
Total Energy	-1406.23268750	Eh
Nuclear Repulsion	1886.53952369	Eh
Electronic Energy	-3292.77221119	Eh
One Electron Energy	-5656.64936116	Eh
Two Electron Energy	2363.87714997	Eh
Potential Energy	-2806.88460402	Eh
Kinetic Energy	1400.65191652	Eh
Virial Ratio	2.00398441
Dispersion correction	-0.082784751	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.73574	0.81282	1.54856
y	-2.51755	2.99978	0.48223
z	3.07288	-3.71003	-0.63715
μ [Debye]			4.42925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2326875	Eh
Final Single Point Energy	-1406.32028713
Nuclear Repulsion	1886.53952369	Eh
Zero point vibrational energy	0.31061715	Eh
Dispersion correction	-0.082784751	Eh


Total enthalpy	-1405.9855811	Eh
Final Gibbs free energy	-1406.05153796	Eh

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