/GSH GSH-H_cc_102_OptFreq

Title:	/GSH GSH-H_cc_102_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303403
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_102_OptFreq
N	-1.112192	-3.559621	-1.991513
H	-0.901221	-4.171328	-2.766006
C	-1.533617	-4.169349	-0.738781
H	-1.696889	-5.231717	-0.926973
C	-2.826134	-3.575486	-0.178451
O	-2.921269	-3.204992	0.953043
C	-0.591401	-2.316898	-2.137650
C	-0.734433	-1.321489	-0.971413
O	-0.047278	-1.974020	-3.178154
N	0.397442	-0.411406	-0.978435
H	-0.782080	-1.830292	-0.009932
C	-2.028167	-0.511515	-1.135163
H	0.315011	0.416277	-1.551485
H	-1.983613	0.078466	-2.052232
H	-2.877935	-1.184654	-1.233276
O	-3.852673	-3.474355	-1.041291
H	-3.607601	-3.789592	-1.918110
H	-0.775452	-4.089235	0.039869
S	-2.394119	0.528425	0.292709
H	-1.538471	1.515936	0.006106
C	1.643479	-0.665881	-0.569695
O	2.555738	0.139477	-0.811691
C	1.910663	-1.943445	0.202540
H	1.647581	-1.748771	1.246176
H	1.255122	-2.741816	-0.138709
C	3.366231	-2.423141	0.130806
H	3.417157	-3.404227	0.600801
H	4.016258	-1.762613	0.708610
C	3.944156	-2.554493	-1.293966
H	4.727583	-3.311605	-1.316581
N	4.546002	-1.243702	-1.713812
H	3.859163	-0.493496	-1.382658
H	5.451463	-1.098103	-1.273358
C	2.841783	-2.975815	-2.263370
O	2.204591	-3.975180	-2.080747
O	2.642893	-2.085656	-3.230242
H	1.744341	-2.210530	-3.605669
H	4.647647	-1.180822	-2.725550

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	1.455577
N1	C7	1.355338
N1	H2	1.009224
C3	C5	1.528804
C3	H4	1.091192
C3	H18	1.089738
C5	O16	1.344806
C5	O6	1.194402
C7	C8	1.539937
C7	O9	1.223227
C8	C12	1.535129
C8	N10	1.452392
C8	H11	1.088851
N10	C21	1.335827
N10	H13	1.010069
C12	S19	1.803944
C12	H14	1.091365
C12	H15	1.088507
O16	H17	0.963455
S19	H20	1.337704
C21	C23	1.516543
C21	O22	1.240718
C23	C26	1.534253
C23	H24	1.093749
C23	H25	1.087925
C26	C29	1.543122
C26	H28	1.092103
C26	H27	1.089045
C29	C34	1.527247
C29	N31	1.502219
C29	H30	1.089719
N31	H32	1.069682
N31	H38	1.018773
N31	H33	1.017378
C34	O36	1.329203
C34	O35	1.199206
O36	H37	0.981802

Total SCF energy

	Value	Units
Total Energy	-1406.20934496	Eh
Nuclear Repulsion	1920.49084056	Eh
Electronic Energy	-3326.70018553	Eh
One Electron Energy	-5723.87279689	Eh
Two Electron Energy	2397.17261136	Eh
Potential Energy	-2807.67923483	Eh
Kinetic Energy	1401.46988987	Eh
Virial Ratio	2.00338177
Dispersion correction	-0.084973048	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.83105	-7.21197	4.61908
y	-1.49179	0.80312	-0.68867
z	0.94936	-2.14266	-1.19330
μ [Debye]			12.25192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20934496	Eh
Nuclear Repulsion	1920.49084056	Eh
Zero point vibrational energy	0.31022954	Eh
Dispersion correction	-0.084973048	Eh

Report data

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