/GSH GSH-H_cc_212_OptFreq

Title:	/GSH GSH-H_cc_212_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303295
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_212_OptFreq
N	-2.137909	-1.815692	1.872936
H	-2.080988	-2.408742	2.686441
C	-3.405758	-1.185936	1.600647
H	-3.996822	-1.181336	2.515641
C	-4.204211	-1.877088	0.504397
O	-3.745523	-2.662817	-0.280378
C	-1.044535	-1.901660	1.076745
C	-1.015977	-1.107377	-0.240056
O	-0.067440	-2.550481	1.399604
N	-0.018694	-0.035634	-0.132572
H	-1.951184	-0.578361	-0.407109
C	-0.825780	-2.062161	-1.424131
H	-0.389441	0.901303	-0.078117
H	-0.141294	-2.868010	-1.172246
H	-1.794823	-2.503907	-1.639934
O	-5.473755	-1.461854	0.507800
H	-5.941628	-1.898553	-0.217254
H	-3.290141	-0.136464	1.316599
S	-0.233581	-1.123127	-2.859245
H	-0.495578	-2.069050	-3.767154
C	1.319166	-0.041781	-0.151754
O	1.903072	1.059464	-0.100236
C	2.115283	-1.322397	-0.212730
H	2.429489	-1.540364	0.812345
H	1.484069	-2.155022	-0.489553
C	3.319298	-1.253498	-1.163492
H	3.046888	-0.737112	-2.088026
H	3.581567	-2.274164	-1.442674
C	4.592246	-0.629343	-0.577395
H	4.836620	-1.104937	0.373122
N	4.427922	0.834830	-0.354081
H	4.775128	1.319161	-1.187641
H	3.361250	1.038491	-0.199155
C	5.760204	-0.795549	-1.543652
O	6.212815	0.125173	-2.171334
O	6.171420	-2.055681	-1.611588
H	6.891901	-2.118743	-2.255318
H	4.978129	1.164760	0.434461

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	1.441588
N1	C7	1.355278
N1	H2	1.008335
C3	C5	1.522164
C3	H18	1.093363
C3	H4	1.089308
C5	O16	1.335729
C5	O6	1.201514
C7	C8	1.538072
C7	O9	1.216520
C8	C12	1.532913
C8	N10	1.467910
C8	H11	1.087371
N10	C21	1.338012
N10	H13	1.009093
C12	S19	1.814397
C12	H14	1.086904
C12	H15	1.086625
O16	H17	0.967117
S19	H20	1.337053
C21	C23	1.509138
C21	O22	1.247534
C23	C26	1.535691
C23	H24	1.094081
C23	H25	1.080892
C26	C29	1.534104
C26	H27	1.093446
C26	H28	1.090177
C29	C34	1.524927
C29	N31	1.490193
C29	H30	1.090592
N31	H33	1.096936
N31	H32	1.024671
N31	H38	1.016553
C34	O36	1.327270
C34	O35	1.202735
O36	H37	0.968224

Total SCF energy

	Value	Units
Total Energy	-1406.24113426	Eh
Nuclear Repulsion	1800.65031536	Eh
Electronic Energy	-3206.89144961	Eh
One Electron Energy	-5486.31796813	Eh
Two Electron Energy	2279.42651852	Eh
Potential Energy	-2806.88939298	Eh
Kinetic Energy	1400.64825872	Eh
Virial Ratio	2.00399306
Dispersion correction	-0.079559712	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.49367	-1.83719	1.65648
y	0.46365	0.41289	0.87654
z	1.41901	-0.78410	0.63491
μ [Debye]			5.02953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24113426	Eh
Final Single Point Energy	-1406.32550807
Nuclear Repulsion	1800.65031536	Eh
Zero point vibrational energy	0.31004646	Eh
Dispersion correction	-0.079559712	Eh


Total enthalpy	-1405.99184085	Eh
Final Gibbs free energy	-1406.05814321	Eh

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