/GSH GSH-H_cc_210_OptFreq

Title:	/GSH GSH-H_cc_210_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303297
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_210_OptFreq
N	-0.683469	-3.044244	-1.907417
H	-0.373398	-3.433075	-2.786321
C	-1.297693	-3.967298	-0.966804
H	-0.641059	-4.171169	-0.116464
C	-1.617997	-5.319119	-1.583861
O	-2.206454	-6.168605	-0.985623
C	-0.377738	-1.761174	-1.699856
C	-0.842098	-1.122021	-0.381869
O	0.229581	-1.103818	-2.550599
N	-0.019220	0.015750	-0.049612
H	-0.815765	-1.865152	0.419297
C	-2.295124	-0.661139	-0.595558
H	-0.480136	0.911566	0.024441
H	-2.331527	-0.000749	-1.464765
H	-2.928747	-1.518097	-0.817142
O	-1.157958	-5.447343	-2.841254
H	-1.389703	-6.332946	-3.153705
H	-2.239865	-3.582873	-0.576517
S	-2.986319	0.300653	0.764728
H	-2.904825	-0.654845	1.699356
C	1.328746	0.062912	-0.041578
O	1.923849	1.136830	-0.069218
C	2.108648	-1.241635	0.014017
H	2.283330	-1.435380	1.076387
H	1.556502	-2.096508	-0.368975
C	3.464447	-1.118586	-0.678451
H	4.041375	-2.026243	-0.500887
H	4.014983	-0.287522	-0.236749
C	3.429480	-0.921069	-2.190224
H	4.442455	-0.712025	-2.540434
N	2.582395	0.256513	-2.599439
H	1.582205	-0.042973	-2.623368
H	2.653836	0.998391	-1.889123
C	2.938216	-2.141636	-2.969798
O	2.699390	-3.211330	-2.490885
O	2.851415	-1.841648	-4.273743
H	2.550225	-2.620965	-4.760355
H	2.840364	0.595675	-3.523234

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	1.453978
N1	C7	1.335223
N1	H2	1.009854
C3	C5	1.520123
C3	H4	1.093531
C3	H18	1.089860
C5	O16	1.345033
C5	O6	1.194067
C7	C8	1.536632
C7	O9	1.234794
C8	C12	1.539272
C8	N10	1.442930
C8	H11	1.093071
N10	C21	1.348815
N10	H13	1.010155
C12	S19	1.803655
C12	H14	1.092228
C12	H15	1.088556
O16	H17	0.967277
S19	H20	1.339084
C21	C23	1.520914
C21	O22	1.228093
C23	C26	1.527365
C23	H24	1.093929
C23	H25	1.087362
C26	C29	1.525022
C26	H28	1.090348
C26	H27	1.090053
C29	C34	1.529333
C29	N31	1.507219
C29	H30	1.092000
N31	H32	1.044339
N31	H33	1.029580
N31	H38	1.017338
C34	O36	1.340821
C34	O35	1.196094
O36	H37	0.966872

Total SCF energy

	Value	Units
Total Energy	-1406.23553418	Eh
Nuclear Repulsion	1886.73998790	Eh
Electronic Energy	-3292.97552209	Eh
One Electron Energy	-5656.50369034	Eh
Two Electron Energy	2363.52816825	Eh
Potential Energy	-2806.88163460	Eh
Kinetic Energy	1400.64610042	Eh
Virial Ratio	2.00399061
Dispersion correction	-0.082736345	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.10989	-4.33856	1.77133
y	3.04115	-2.64153	0.39962
z	1.33774	-2.97827	-1.64053
μ [Debye]			6.22021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23553418	Eh
Final Single Point Energy	-1406.32332456
Nuclear Repulsion	1886.7399879	Eh
Zero point vibrational energy	0.31079433	Eh
Dispersion correction	-0.082736345	Eh


Total enthalpy	-1405.98847768	Eh
Final Gibbs free energy	-1406.05421684	Eh

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