/GSH GSH-H_tc_265_OptFreq

Title:	/GSH GSH-H_tc_265_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302585
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_265_OptFreq
N	-1.176761	1.298752	2.500822
H	-1.317511	1.944446	3.262568
C	-1.303836	-0.098589	2.808629
H	-2.041178	-0.230472	3.602595
C	-0.012840	-0.752908	3.263880
O	1.094242	-0.293044	3.137720
C	-1.053324	1.953717	1.311306
C	-0.779328	1.226925	-0.018260
O	-1.166402	3.159517	1.254953
N	0.001074	0.003208	0.042492
H	-0.179135	1.961643	-0.553941
C	-2.070452	1.023952	-0.820065
H	-0.497796	-0.872376	-0.001362
H	-2.674361	1.924475	-0.723014
H	-1.831974	0.896082	-1.873812
O	-0.256834	-1.947419	3.814274
H	0.577463	-2.323103	4.126147
H	-1.692379	-0.666336	1.962996
S	-3.070834	-0.398429	-0.286857
H	-2.875620	-1.165803	-1.363376
C	1.334823	0.016388	0.034688
O	1.971299	1.081993	0.042593
C	2.064343	-1.309454	-0.063479
H	1.360507	-2.136692	-0.158244
H	2.605964	-1.261526	-1.012796
C	3.041904	-1.638299	1.084747
H	3.762921	-2.373570	0.719109
H	2.508342	-2.115518	1.902915
C	3.782712	-0.464250	1.721696
H	3.070111	0.141234	2.284972
N	4.366905	0.456665	0.698119
H	4.958475	-0.029571	0.027761
H	3.493612	0.877251	0.225789
C	4.824641	-0.952209	2.717275
O	4.671523	-1.911865	3.410820
O	5.905629	-0.150322	2.738033
H	6.514448	-0.468984	3.419650
H	4.928889	1.181890	1.140569

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	1.436473
N1	C7	1.363512
N1	H2	1.008458
C3	C5	1.517253
C3	H4	1.091535
C3	H18	1.090136
C5	O16	1.337656
C5	O6	1.205414
C7	C8	1.539820
C7	O9	1.212401
C8	C12	1.533327
C8	N10	1.452653
C8	H11	1.089494
N10	C21	1.333837
N10	H13	1.008683
C12	S19	1.818858
C12	H14	1.088608
C12	H15	1.087936
O16	H17	0.966672
S19	H20	1.336362
C21	C23	1.516474
C21	O22	1.241241
C23	C26	1.543434
C23	H25	1.094008
C23	H24	1.090270
C26	C29	1.527381
C26	H27	1.092785
C26	H28	1.087118
C29	C34	1.521479
C29	N31	1.495686
C29	H30	1.091646
N31	H33	1.078253
N31	H38	1.018597
N31	H32	1.017723
C34	O36	1.346101
C34	O35	1.193897
O36	H37	0.967888

Total SCF energy

	Value	Units
Total Energy	-1406.23381901	Eh
Nuclear Repulsion	1877.67672813	Eh
Electronic Energy	-3283.91054715	Eh
One Electron Energy	-5639.41502028	Eh
Two Electron Energy	2355.50447313	Eh
Potential Energy	-2806.88302508	Eh
Kinetic Energy	1400.64920607	Eh
Virial Ratio	2.00398716
Dispersion correction	-0.080845140	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.24017	-1.10471	3.13546
y	-4.08474	2.47691	-1.60783
z	-7.38709	6.25517	-1.13192
μ [Debye]			9.40722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23381901	Eh
Final Single Point Energy	-1406.31926558
Nuclear Repulsion	1877.67672813	Eh
Zero point vibrational energy	0.30998617	Eh
Dispersion correction	-0.080845140	Eh


Total enthalpy	-1405.98547104	Eh
Final Gibbs free energy	-1406.051823	Eh

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