/GSH GSH-H_cc_062_OptFreq

Title:	/GSH GSH-H_cc_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303443
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_062_OptFreq
N	-2.072911	-0.240798	2.070581
H	-2.927908	-0.331967	2.601803
C	-0.852037	-0.152275	2.856970
H	-1.111683	-0.271474	3.910912
C	-0.118381	1.176615	2.735717
O	1.028643	1.299714	3.075630
C	-2.221285	-0.876356	0.853140
C	-1.073659	-0.963183	-0.174456
O	-3.286612	-1.343413	0.527161
N	0.006363	0.002233	0.048012
H	-1.563484	-0.657802	-1.104154
C	-0.724510	-2.435824	-0.363942
H	-0.316685	0.960284	-0.013134
H	-1.633873	-2.923915	-0.706372
H	0.014288	-2.565575	-1.152018
O	-0.817282	2.200105	2.244011
H	-1.715834	1.900219	2.043981
H	-0.154298	-0.950571	2.615582
S	-0.147483	-3.302316	1.121918
H	-1.349322	-3.704303	1.548626
C	1.355422	0.001422	0.029736
O	1.927541	1.099771	0.000628
C	2.229594	-1.236389	0.068910
H	1.708031	-2.152625	-0.176302
H	2.960819	-1.080388	-0.727778
C	2.955282	-1.464197	1.411698
H	3.736771	-2.207220	1.232635
H	2.268469	-1.910085	2.130257
C	3.554924	-0.229994	2.095994
H	2.759663	0.359456	2.557463
N	4.237009	0.681842	1.131010
H	4.979178	0.207852	0.619115
H	3.466699	1.026759	0.486850
C	4.571397	-0.596614	3.162502
O	5.695397	-0.170200	3.160484
O	4.057640	-1.422602	4.068590
H	4.733224	-1.612388	4.735589
H	4.674714	1.455325	1.630567

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	1.454915
N1	C7	1.381344
N1	H2	1.010707
C3	C5	1.522794
C3	H4	1.091979
C3	H18	1.087375
C5	O16	1.333330
C5	O6	1.202646
C7	C8	1.542899
C7	O9	1.208026
C8	C12	1.525281
C8	N10	1.465595
C8	H11	1.094315
N10	C21	1.349183
N10	H13	1.012897
C12	S19	1.814263
C12	H15	1.087990
C12	H14	1.087397
O16	H17	0.968163
S19	H20	1.337195
C21	C23	1.515878
C21	O22	1.238765
C23	C26	1.543243
C23	H25	1.092583
C23	H24	1.082426
C26	C29	1.533326
C26	H27	1.093102
C26	H28	1.089429
C29	C34	1.518245
C29	N31	1.492608
C29	H30	1.092174
N31	H33	1.061738
N31	H38	1.019519
N31	H32	1.018586
C34	O36	1.329360
C34	O35	1.202168
O36	H37	0.968153

Total SCF energy

	Value	Units
Total Energy	-1406.21469989	Eh
Nuclear Repulsion	1928.71618763	Eh
Electronic Energy	-3334.93088751	Eh
One Electron Energy	-5740.02419614	Eh
Two Electron Energy	2405.09330863	Eh
Potential Energy	-2806.85955291	Eh
Kinetic Energy	1400.64485303	Eh
Virial Ratio	2.00397663
Dispersion correction	-0.085209177	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.88298	-1.27932	1.60366
y	-4.14279	3.66452	-0.47827
z	-4.56523	4.18179	-0.38344
μ [Debye]			4.36382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21469989	Eh
Final Single Point Energy	-1406.3055741
Nuclear Repulsion	1928.71618763	Eh
Zero point vibrational energy	0.31157777	Eh
Dispersion correction	-0.085209177	Eh


Total enthalpy	-1405.9701972	Eh
Final Gibbs free energy	-1406.03550585	Eh

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