/GSH GSH-H_cc_117_OptFreq

Title:	/GSH GSH-H_cc_117_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303388
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_117_OptFreq
N	-1.089807	-2.372561	1.689569
H	-0.941400	-3.212958	2.236429
C	-1.760961	-1.295109	2.386746
H	-1.208155	-0.357335	2.310472
C	-1.861588	-1.677279	3.851070
O	-1.443468	-2.709142	4.303017
C	-0.688745	-2.392863	0.417868
C	-0.899800	-1.095091	-0.397370
O	-0.154639	-3.397827	-0.069463
N	0.039755	-0.030357	-0.021244
H	-1.887343	-0.720727	-0.123851
C	-0.943025	-1.377003	-1.899177
H	-0.322583	0.910118	-0.079031
H	-1.065260	-0.428074	-2.422487
H	-0.021855	-1.831512	-2.259569
O	-2.472100	-0.723258	4.552375
H	-2.528431	-1.007760	5.475190
H	-2.773346	-1.127377	2.009303
S	-2.362894	-2.387740	-2.372368
H	-1.905570	-3.539638	-1.870716
C	1.419182	-0.073045	-0.055197
O	2.105165	0.920568	-0.041268
C	1.961585	-1.479664	-0.028072
H	1.694929	-1.880683	0.956180
H	1.385482	-2.037521	-0.757131
C	3.431886	-1.719727	-0.292818
H	4.070781	-1.066492	0.299546
H	3.676307	-1.544056	-1.341752
C	3.744926	-3.174410	0.085250
H	4.693427	-3.496393	-0.349893
N	2.688209	-4.142422	-0.400706
H	1.715279	-3.827561	-0.203402
H	2.764984	-4.313763	-1.401684
C	3.827963	-3.428980	1.590603
O	3.250523	-4.344563	2.116235
O	4.617710	-2.557366	2.196876
H	4.678523	-2.782031	3.137127
H	2.799951	-5.021946	0.112459

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	1.448242
N1	C7	1.333599
N1	H2	1.013582
C3	C5	1.516715
C3	H18	1.093399
C3	H4	1.091253
C5	O16	1.332182
C5	O6	1.201591
C7	C8	1.547052
C7	O9	1.238028
C8	C12	1.528649
C8	N10	1.468977
C8	H11	1.090964
N10	C21	1.380505
N10	H13	1.009515
C12	S19	1.805970
C12	H14	1.090532
C12	H15	1.088584
O16	H17	0.967317
S19	H20	1.337037
C21	C23	1.507818
C21	O22	1.207491
C23	C26	1.513111
C23	H24	1.095753
C23	H25	1.083802
C26	C29	1.535263
C26	H28	1.091267
C26	H27	1.088943
C29	C34	1.528983
C29	N31	1.513225
C29	H30	1.092097
N31	H32	1.041470
N31	H38	1.024396
N31	H33	1.018435
C34	O36	1.323245
C34	O35	1.203336
O36	H37	0.968630

Total SCF energy

	Value	Units
Total Energy	-1406.21734058	Eh
Nuclear Repulsion	1841.80694502	Eh
Electronic Energy	-3248.02428560	Eh
One Electron Energy	-5566.84993946	Eh
Two Electron Energy	2318.82565385	Eh
Potential Energy	-2806.85294300	Eh
Kinetic Energy	1400.63560241	Eh
Virial Ratio	2.00398515
Dispersion correction	-0.080265915	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.52149	-3.31586	2.20563
y	-0.83132	-0.67216	-1.50348
z	-6.70133	6.37168	-0.32965
μ [Debye]			6.83641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21734058	Eh
Final Single Point Energy	-1406.30291511
Nuclear Repulsion	1841.80694502	Eh
Zero point vibrational energy	0.31106765	Eh
Dispersion correction	-0.080265915	Eh


Total enthalpy	-1405.96733733	Eh
Final Gibbs free energy	-1406.03356443	Eh

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