/GSH GSH-H_tc_148_OptFreq

Title:	/GSH GSH-H_tc_148_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302697
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_tc_148_OptFreq
N	-1.269330	1.856801	2.193857
H	-1.955808	2.086179	2.895822
C	0.058673	2.406791	2.343744
H	0.210677	2.630854	3.399838
C	0.241650	3.730767	1.586586
O	-0.520184	4.640981	1.700451
C	-1.808617	1.373817	1.044333
C	-0.854968	1.158516	-0.155078
O	-2.986731	1.104667	0.948335
N	0.039748	0.026995	0.090593
H	-0.239340	2.044386	-0.305472
C	-1.655864	0.895562	-1.436211
H	-0.434411	-0.867886	0.035709
H	-2.448360	1.634527	-1.526046
H	-0.992709	1.000077	-2.295916
O	1.327434	3.802354	0.788610
H	1.701544	2.920375	0.658572
H	0.813435	1.672855	2.064627
S	-2.352110	-0.770553	-1.556682
H	-3.303016	-0.596280	-0.632010
C	1.360834	0.039236	0.053152
O	2.027739	1.100194	-0.023589
C	2.050682	-1.306924	0.157769
H	2.384848	-1.414031	1.194977
H	1.324748	-2.101819	-0.015629
C	3.234963	-1.518704	-0.796275
H	2.959037	-1.258647	-1.823241
H	3.469940	-2.583118	-0.801967
C	4.538308	-0.811785	-0.416460
H	4.699255	-0.890392	0.661378
N	4.477421	0.648948	-0.735619
H	4.565605	0.804689	-1.738994
H	3.511187	0.988993	-0.410226
C	5.740123	-1.480979	-1.085248
O	5.916754	-2.659315	-1.057566
O	6.549179	-0.582767	-1.672374
H	7.303548	-1.049497	-2.061468
H	5.230724	1.167971	-0.288803

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	1.445181
N1	C7	1.358495
N1	H2	1.008276
C3	C5	1.536125
C3	H4	1.090250
C3	H18	1.089144
C5	O16	1.349377
C5	O6	1.192412
C7	C8	1.547381
C7	O9	1.212275
C8	C12	1.533584
C8	N10	1.463288
C8	H11	1.089212
N10	C21	1.321673
N10	H13	1.014224
C12	S19	1.809754
C12	H15	1.090775
C12	H14	1.087285
O16	H17	0.966827
S19	H20	1.337764
C21	C23	1.516239
C21	O22	1.255501
C23	C26	1.535439
C23	H24	1.094961
C23	H25	1.090369
C26	C29	1.530589
C26	H27	1.094726
C26	H28	1.090057
C29	C34	1.529528
C29	N31	1.496433
C29	H30	1.092620
N31	H33	1.074765
N31	H32	1.019212
N31	H38	1.018084
C34	O36	1.343902
C34	O35	1.191822
O36	H37	0.968661

Total SCF energy

	Value	Units
Total Energy	-1406.22254326	Eh
Nuclear Repulsion	1804.16841015	Eh
Electronic Energy	-3210.39095341	Eh
One Electron Energy	-5491.23685388	Eh
Two Electron Energy	2280.84590046	Eh
Potential Energy	-2806.84511943	Eh
Kinetic Energy	1400.62257616	Eh
Virial Ratio	2.00399820
Dispersion correction	-0.079321825	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.96952	-2.83118	5.13834
y	-4.46717	2.58776	-1.87941
z	-0.71555	0.12888	-0.58667
μ [Debye]			13.98656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22254326	Eh
Final Single Point Energy	-1406.30762394
Nuclear Repulsion	1804.16841015	Eh
Zero point vibrational energy	0.31063643	Eh
Dispersion correction	-0.079321825	Eh


Total enthalpy	-1405.97230342	Eh
Final Gibbs free energy	-1406.03810654	Eh

Report data

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