/GSH GSH-H_cc_228_OptFreq

Title:	/GSH GSH-H_cc_228_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303279
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_228_OptFreq
N	-0.666652	-2.163591	-2.027873
H	-0.588913	-3.047087	-2.512616
C	-0.949623	-1.020618	-2.859333
H	-2.024888	-0.884554	-3.031854
C	-0.274914	-1.202814	-4.214233
O	0.496816	-2.097995	-4.454279
C	-0.734213	-2.314914	-0.671830
C	-0.891224	-1.097584	0.252090
O	-0.662961	-3.414590	-0.166852
N	-0.010107	0.027971	-0.030750
H	-0.680302	-1.499653	1.245430
C	-2.355046	-0.637886	0.223870
H	-0.421456	0.941104	0.132241
H	-2.648830	-0.341115	-0.784112
H	-2.986747	-1.475015	0.516462
O	-0.591196	-0.318373	-5.151031
H	-1.237450	0.326978	-4.844280
H	-0.555678	-0.103976	-2.417659
S	-2.698238	0.809276	1.248955
H	-2.423720	0.240516	2.429801
C	1.333642	0.027757	-0.035999
O	1.941992	1.107155	-0.053424
C	2.053946	-1.303585	-0.029577
H	1.884951	-1.766891	0.947052
H	1.590863	-1.975627	-0.749741
C	3.559511	-1.237434	-0.301015
H	3.936158	-2.259815	-0.302084
H	4.077961	-0.712080	0.504517
C	3.957421	-0.594458	-1.643416
H	4.917505	-0.983943	-1.981648
N	4.067683	0.890195	-1.490694
H	3.921044	1.353557	-2.387975
H	3.261299	1.169503	-0.839832
C	2.902310	-0.837427	-2.717996
O	2.237458	0.070329	-3.160753
O	2.796296	-2.109001	-3.026338
H	2.030044	-2.235773	-3.636305
H	4.962003	1.165605	-1.094118

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	1.441453
N1	C7	1.366132
N1	H2	1.010735
C3	C5	1.524527
C3	H4	1.097484
C3	H18	1.091101
C5	O16	1.326597
C5	O6	1.206042
C7	C8	1.536285
C7	O9	1.212174
C8	C12	1.534566
C8	N10	1.457134
C8	H11	1.092187
N10	C21	1.343759
N10	H13	1.014685
C12	S19	1.806338
C12	H14	1.091059
C12	H15	1.088780
O16	H17	0.963441
S19	H20	1.339121
C21	C23	1.513721
C21	O22	1.239150
C23	C26	1.531268
C23	H24	1.094082
C23	H25	1.088450
C26	C29	1.540711
C26	H28	1.092552
C26	H27	1.089554
C29	C34	1.525456
C29	N31	1.496555
C29	H30	1.089890
N31	H33	1.073261
N31	H32	1.020451
N31	H38	1.016332
C34	O36	1.312713
C34	O35	1.209166
O36	H37	0.987559

Total SCF energy

	Value	Units
Total Energy	-1406.23226214	Eh
Nuclear Repulsion	1931.57680708	Eh
Electronic Energy	-3337.80906922	Eh
One Electron Energy	-5746.03407770	Eh
Two Electron Energy	2408.22500849	Eh
Potential Energy	-2806.86984747	Eh
Kinetic Energy	1400.63758533	Eh
Virial Ratio	2.00399438
Dispersion correction	-0.084416597	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.19556	-3.82833	2.36723
y	1.43681	0.38485	1.82166
z	5.66150	-5.29404	0.36746
μ [Debye]			7.64961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23226214	Eh
Final Single Point Energy	-1406.32185964
Nuclear Repulsion	1931.57680708	Eh
Zero point vibrational energy	0.31021791	Eh
Dispersion correction	-0.084416597	Eh


Total enthalpy	-1405.98837428	Eh
Final Gibbs free energy	-1406.05328225	Eh

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