/GSH GSH-H_cc_144_OptFreq

Title:	/GSH GSH-H_cc_144_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303362
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_144_OptFreq
N	-2.843122	-1.531073	-1.352371
H	-3.692687	-1.183846	-1.769742
C	-2.402629	-2.849299	-1.732063
H	-2.940954	-3.151119	-2.629715
C	-2.614436	-3.909603	-0.661629
O	-2.814374	-3.684823	0.500884
C	-2.252899	-0.641062	-0.520228
C	-1.006507	-1.048968	0.280349
O	-2.679683	0.487130	-0.366925
N	-0.041713	0.017802	0.060178
H	-0.592753	-1.998681	-0.044189
C	-1.413333	-1.137699	1.759534
H	-0.450505	0.946236	0.045896
H	-1.920873	-0.220063	2.051076
H	-2.109242	-1.964575	1.883244
O	-2.503314	-5.135285	-1.185383
H	-2.626226	-5.781832	-0.476726
H	-1.343076	-2.862829	-2.003820
S	-0.027770	-1.444607	2.875721
H	0.310267	-0.167632	3.086907
C	1.284777	-0.023209	-0.012979
O	1.929076	1.043770	-0.081521
C	2.037316	-1.337586	-0.116247
H	1.367371	-2.191881	-0.154756
H	2.536570	-1.288422	-1.088603
C	3.072951	-1.621067	0.992356
H	3.775215	-2.367008	0.610000
H	2.569056	-2.065570	1.848299
C	3.855825	-0.419402	1.527916
H	3.201163	0.207740	2.135879
N	4.351321	0.450565	0.425676
H	4.898271	-0.079006	-0.250226
H	3.438711	0.850323	-0.001352
C	5.053139	-0.837076	2.367716
O	6.177000	-0.508999	2.098315
O	4.686928	-1.584631	3.403429
H	5.474297	-1.821430	3.914881
H	4.961860	1.181856	0.787258

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	1.440805
N1	C7	1.353863
N1	H2	1.008229
C3	C5	1.521491
C3	H18	1.093932
C3	H4	1.089343
C5	O16	1.337521
C5	O6	1.200807
C7	C8	1.536491
C7	O9	1.215921
C8	C12	1.536675
C8	N10	1.455095
C8	H11	1.085575
N10	C21	1.329139
N10	H13	1.014546
C12	S19	1.805506
C12	H14	1.088416
C12	H15	1.087804
O16	H17	0.967122
S19	H20	1.337735
C21	C23	1.518080
C21	O22	1.248304
C23	C26	1.543341
C23	H25	1.094143
C23	H24	1.086338
C26	C29	1.530920
C26	H27	1.093526
C26	H28	1.088178
C29	C34	1.520946
C29	N31	1.489057
C29	H30	1.091562
N31	H33	1.083982
N31	H38	1.018963
N31	H32	1.018059
C34	O36	1.328778
C34	O35	1.201364
O36	H37	0.968301

Total SCF energy

	Value	Units
Total Energy	-1406.23830527	Eh
Nuclear Repulsion	1804.51691006	Eh
Electronic Energy	-3210.75521533	Eh
One Electron Energy	-5493.19614435	Eh
Two Electron Energy	2282.44092902	Eh
Potential Energy	-2806.88321225	Eh
Kinetic Energy	1400.64490698	Eh
Virial Ratio	2.00399344
Dispersion correction	-0.079423289	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.94701	-2.98684	2.96017
y	-0.48896	-0.13246	-0.62142
z	-3.82803	2.88896	-0.93907
μ [Debye]			8.05016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23830527	Eh
Final Single Point Energy	-1406.32241315
Nuclear Repulsion	1804.51691006	Eh
Zero point vibrational energy	0.30999948	Eh
Dispersion correction	-0.079423289	Eh


Total enthalpy	-1405.98874786	Eh
Final Gibbs free energy	-1406.05538398	Eh

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