/GSH GSH-H_cc_160_OptFreq

Title:	/GSH GSH-H_cc_160_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303347
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_160_OptFreq
N	-1.240357	-0.525626	-2.817080
H	-1.066141	-0.821238	-3.766971
C	-1.332420	0.902768	-2.623580
H	-1.874098	1.342689	-3.463567
C	0.042661	1.553313	-2.565493
O	1.050102	1.047871	-3.013122
C	-0.717525	-1.404887	-1.910094
C	-0.865720	-1.133175	-0.402612
O	-0.115562	-2.398026	-2.294688
N	0.009954	-0.036933	-0.005685
H	-0.536549	-2.056502	0.069829
C	-2.300186	-0.888478	0.063451
H	-0.391055	0.877201	0.142312
H	-2.296379	-0.846804	1.153509
H	-2.706174	0.058945	-0.287476
O	0.010202	2.733341	-1.975408
H	0.907297	3.095576	-1.920109
H	-1.892415	1.166789	-1.731245
S	-3.411738	-2.239884	-0.377949
H	-3.536467	-1.929605	-1.673483
C	1.379684	-0.057259	0.025565
O	2.017284	0.975265	0.103780
C	2.059912	-1.417468	-0.005379
H	2.146770	-1.737815	1.036903
H	1.441236	-2.168843	-0.492490
C	3.459737	-1.376551	-0.615333
H	3.859616	-2.392880	-0.658822
H	4.131716	-0.789806	0.008623
C	3.513308	-0.730812	-1.999924
H	3.269721	0.326689	-1.900356
N	2.501612	-1.306338	-2.964411
H	1.889932	-2.019094	-2.552042
H	1.874075	-0.546594	-3.270873
C	4.924244	-0.814342	-2.567923
O	5.882574	-0.438061	-1.968362
O	4.954890	-1.353504	-3.805717
H	5.872913	-1.375777	-4.110842
H	2.975374	-1.706119	-3.775535

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	1.444378
N1	C7	1.367142
N1	H2	1.009966
C3	C5	1.522311
C3	H4	1.092027
C3	H18	1.086077
C5	O16	1.319742
C5	O6	1.212757
C7	C8	1.538925
C7	O9	1.223355
C8	C12	1.528000
C8	N10	1.458116
C8	H11	1.088158
N10	C21	1.370237
N10	H13	1.009134
C12	S19	1.804627
C12	H14	1.090861
C12	H15	1.088846
O16	H17	0.969047
S19	H20	1.337998
C21	C23	1.521130
C21	O22	1.216042
C23	C26	1.527491
C23	H24	1.093855
C23	H25	1.088394
C26	C29	1.528706
C26	H27	1.093032
C26	H28	1.088644
C29	C34	1.523266
C29	N31	1.511620
C29	H30	1.089751
N31	H33	1.031956
N31	H32	1.025779
N31	H38	1.020881
C34	O36	1.350470
C34	O35	1.191410
O36	H37	0.967659

Total SCF energy

	Value	Units
Total Energy	-1406.22636324	Eh
Nuclear Repulsion	1928.91629591	Eh
Electronic Energy	-3335.14265915	Eh
One Electron Energy	-5740.08298477	Eh
Two Electron Energy	2404.94032562	Eh
Potential Energy	-2806.87927510	Eh
Kinetic Energy	1400.65291186	Eh
Virial Ratio	2.00397918
Dispersion correction	-0.084829337	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09562	1.32172	0.22610
y	-1.67019	1.79347	0.12327
z	0.63961	-2.48231	-1.84270
μ [Debye]			4.72928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22636324	Eh
Final Single Point Energy	-1406.31790434
Nuclear Repulsion	1928.91629591	Eh
Zero point vibrational energy	0.31104664	Eh
Dispersion correction	-0.084829337	Eh


Total enthalpy	-1405.98183344	Eh
Final Gibbs free energy	-1406.04698325	Eh

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