/GSH GSH-H_tc_230_OptFreq

Title:	/GSH GSH-H_tc_230_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302619
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_230_OptFreq
N	-0.968415	1.469277	-2.454225
H	-0.759455	2.080726	-3.228996
C	-1.098867	0.055471	-2.749440
H	-1.352112	-0.039565	-3.807708
C	-2.210589	-0.626296	-1.955375
O	-2.030808	-1.645375	-1.341841
C	-0.632540	2.037713	-1.243842
C	-0.829936	1.185312	0.028092
O	-0.272381	3.188536	-1.184168
N	0.000518	-0.025365	0.026135
H	-1.862581	0.833714	0.034320
C	-0.624146	2.027114	1.285921
H	-0.483864	-0.910626	-0.030113
H	-0.610681	1.358169	2.147764
H	0.319843	2.562585	1.238286
O	-3.399531	-0.021565	-1.962769
H	-3.354367	0.819879	-2.433925
H	-0.182424	-0.509419	-2.579368
S	-1.982092	3.179158	1.578889
H	-1.605195	4.082354	0.668564
C	1.329275	-0.019845	-0.017309
O	1.988958	1.031283	-0.079483
C	2.037769	-1.362490	0.006377
H	1.335176	-2.183574	-0.137511
H	2.707405	-1.369744	-0.857666
C	2.834588	-1.627819	1.300610
H	3.512045	-2.465067	1.115137
H	2.162461	-1.946614	2.097109
C	3.629527	-0.436696	1.851683
H	2.952574	0.276288	2.326315
N	4.319348	0.320922	0.767941
H	4.895758	-0.289640	0.191413
H	3.521248	0.765033	0.206769
C	4.685675	-0.850390	2.866892
O	5.844677	-0.560941	2.742598
O	4.154261	-1.541856	3.867755
H	4.851178	-1.774992	4.498736
H	4.945665	1.020489	1.166221

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	1.450178
N1	C7	1.378753
N1	H2	1.008863
C3	C5	1.526850
C3	H4	1.092289
C3	H18	1.089905
C5	O16	1.333918
C5	O6	1.203024
C7	C8	1.543816
C7	O9	1.207340
C8	C12	1.527453
C8	N10	1.468127
C8	H11	1.090878
N10	C21	1.329478
N10	H13	1.010681
C12	S19	1.804731
C12	H14	1.091074
C12	H15	1.086330
O16	H17	0.965430
S19	H20	1.336602
C21	C23	1.518295
C21	O22	1.242545
C23	C26	1.542841
C23	H25	1.093177
C23	H24	1.090192
C26	C29	1.534400
C26	H27	1.092855
C26	H28	1.089860
C29	C34	1.522249
C29	N31	1.491420
C29	H30	1.091736
N31	H33	1.071967
N31	H38	1.019948
N31	H32	1.018538
C34	O36	1.327499
C34	O35	1.201048
O36	H37	0.968598

Total SCF energy

	Value	Units
Total Energy	-1406.22949330	Eh
Nuclear Repulsion	1837.11025335	Eh
Electronic Energy	-3243.33974665	Eh
One Electron Energy	-5557.50293824	Eh
Two Electron Energy	2314.16319159	Eh
Potential Energy	-2807.70632198	Eh
Kinetic Energy	1401.47682868	Eh
Virial Ratio	2.00339118
Dispersion correction	-0.080595334	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.05332	-4.34953	3.70380
y	-5.65286	3.82780	-1.82506
z	-1.92681	1.58142	-0.34539
μ [Debye]			10.53184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2294933	Eh
Final Single Point Energy	-1406.31008711
Nuclear Repulsion	1837.11025335	Eh
Zero point vibrational energy	0.31070712	Eh
Dispersion correction	-0.080595334	Eh


Total enthalpy	-1405.97718409	Eh
Final Gibbs free energy	-1406.04749118	Eh

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