/GSH GSH-H_cc_275_OptFreq

Title:	/GSH GSH-H_cc_275_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303232
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_275_OptFreq
N	-2.251251	-1.397681	2.223872
H	-2.199158	-1.691887	3.187105
C	-3.437317	-0.689694	1.813583
H	-3.821661	-1.062477	0.858284
C	-3.234792	0.821986	1.665982
O	-2.156888	1.327809	1.528263
C	-1.057202	-1.483015	1.579502
C	-0.962712	-1.005174	0.121670
O	-0.078742	-1.961095	2.120067
N	0.034980	0.053248	0.026836
H	-1.885933	-0.520719	-0.186533
C	-0.773450	-2.219899	-0.793819
H	-0.345601	0.984529	0.127145
H	0.027005	-2.864866	-0.439744
H	-1.687270	-2.813838	-0.751631
O	-4.350393	1.559479	1.632298
H	-5.141575	1.034756	1.793375
H	-4.215594	-0.890613	2.551499
S	-0.373125	-1.823825	-2.507647
H	-1.477518	-1.120420	-2.784957
C	1.365825	0.030233	-0.000228
O	1.960306	1.132451	-0.021342
C	2.120472	-1.276870	-0.028185
H	1.605525	-1.970640	0.632418
H	2.054228	-1.675203	-1.043409
C	3.582743	-1.215631	0.426906
H	3.929757	-2.244772	0.515378
H	3.649957	-0.778497	1.426665
C	4.584496	-0.499575	-0.485209
H	5.597308	-0.763129	-0.170447
N	4.438531	0.983073	-0.381369
H	4.789761	1.451599	-1.213785
H	3.339454	1.162736	-0.241864
C	4.476265	-0.965793	-1.933585
O	4.269212	-2.102454	-2.236025
O	4.679869	0.035013	-2.808336
H	4.637739	-0.324613	-3.705736
H	4.931963	1.341266	0.431635

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	1.440949
N1	C7	1.359503
N1	H2	1.008508
C3	C5	1.532312
C3	H4	1.095118
C3	H18	1.091148
C5	O16	1.337758
C5	O6	1.198624
C7	C8	1.537054
C7	O9	1.215794
C8	C12	1.532807
C8	N10	1.457614
C8	H11	1.087209
N10	C21	1.331319
N10	H13	1.011033
C12	S19	1.803979
C12	H15	1.090693
C12	H14	1.087235
O16	H17	0.962938
S19	H20	1.338418
C21	C23	1.509567
C21	O22	1.252493
C23	C26	1.532676
C23	H25	1.092583
C23	H24	1.087605
C26	C29	1.532383
C26	H28	1.093216
C26	H27	1.089668
C29	C34	1.525407
C29	N31	1.493430
C29	H30	1.092851
N31	H33	1.122368
N31	H32	1.017740
N31	H38	1.016244
C34	O36	1.344714
C34	O35	1.194294
O36	H37	0.967694

Total SCF energy

	Value	Units
Total Energy	-1406.23107857	Eh
Nuclear Repulsion	1839.56925082	Eh
Electronic Energy	-3245.80032939	Eh
One Electron Energy	-5564.16627648	Eh
Two Electron Energy	2318.36594709	Eh
Potential Energy	-2806.86602756	Eh
Kinetic Energy	1400.63494899	Eh
Virial Ratio	2.00399542
Dispersion correction	-0.080305055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.99443	-2.08582	0.90861
y	-2.07876	2.76809	0.68933
z	2.18539	-2.01714	0.16825
μ [Debye]			2.93031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23107857	Eh
Final Single Point Energy	-1406.31559587
Nuclear Repulsion	1839.56925082	Eh
Zero point vibrational energy	0.30921946	Eh
Dispersion correction	-0.080305055	Eh


Total enthalpy	-1405.98332211	Eh
Final Gibbs free energy	-1406.04930611	Eh

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