/GSH GSH-H_tc_376_OptFreq

Title:	/GSH GSH-H_tc_376_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302480
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_376_OptFreq
N	-2.728049	0.042293	1.585636
H	-3.691521	-0.256567	1.587569
C	-1.927595	-0.301277	2.731082
H	-1.079476	0.378110	2.835329
C	-1.362738	-1.716686	2.671469
O	-1.110350	-2.319006	1.656612
C	-2.394781	0.750886	0.470161
C	-0.929295	1.195851	0.311094
O	-3.221303	1.007150	-0.378128
N	-0.113609	-0.014841	0.256126
H	-0.639237	1.791059	1.183953
C	-0.784999	2.089853	-0.928360
H	-0.588742	-0.907437	0.323574
H	-1.621366	2.783895	-0.950915
H	0.136805	2.660548	-0.858944
O	-1.148646	-2.201766	3.893857
H	-0.773377	-3.089681	3.813782
H	-2.518107	-0.199567	3.641702
S	-0.695883	1.208795	-2.500204
H	-1.968022	0.797548	-2.527908
C	1.162220	-0.030154	-0.111611
O	1.834111	1.017753	-0.177563
C	1.707612	-1.396622	-0.472071
H	1.497165	-2.077445	0.356494
H	1.114108	-1.760540	-1.313370
C	3.196438	-1.481313	-0.815148
H	3.412219	-2.523270	-1.050303
H	3.810235	-1.226745	0.053531
C	3.686588	-0.645074	-2.006803
H	4.631028	-1.056530	-2.369170
N	3.935180	0.769448	-1.585217
H	3.086860	1.024206	-0.944440
H	4.799961	0.847977	-1.056666
C	2.723135	-0.691560	-3.190800
O	2.186107	-1.697926	-3.542614
O	2.592486	0.506139	-3.780448
H	1.947162	0.437202	-4.498821
H	3.972648	1.394530	-2.388385

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	1.439032
N1	C7	1.362885
N1	H2	1.008761
C3	C5	1.525123
C3	H4	1.091668
C3	H18	1.090082
C5	O16	1.332430
C5	O6	1.206824
C7	C8	1.539787
C7	O9	1.211777
C8	C12	1.535027
C8	N10	1.460870
C8	H11	1.095577
N10	C21	1.327857
N10	H13	1.013424
C12	S19	1.804134
C12	H14	1.087066
C12	H15	1.086386
O16	H17	0.967281
S19	H20	1.337247
C21	C23	1.514800
C21	O22	1.246554
C23	C26	1.530189
C23	H24	1.092853
C23	H25	1.092002
C26	C29	1.536094
C26	H28	1.093689
C26	H27	1.089740
C29	C34	1.527171
C29	N31	1.496798
C29	H30	1.092050
N31	H32	1.093226
N31	H38	1.018435
N31	H33	1.016553
C34	O36	1.341356
C34	O35	1.193710
O36	H37	0.968119

Total SCF energy

	Value	Units
Total Energy	-1406.23697054	Eh
Nuclear Repulsion	1921.55590527	Eh
Electronic Energy	-3327.79287581	Eh
One Electron Energy	-5727.12700160	Eh
Two Electron Energy	2399.33412579	Eh
Potential Energy	-2806.88753315	Eh
Kinetic Energy	1400.65056261	Eh
Virial Ratio	2.00398844
Dispersion correction	-0.081988138	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.78336	-5.92001	3.86335
y	1.01815	-0.95662	0.06153
z	3.51248	-2.48544	1.02704
μ [Debye]			10.16214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23697054	Eh
Final Single Point Energy	-1406.32831882
Nuclear Repulsion	1921.55590527	Eh
Zero point vibrational energy	0.310039	Eh
Dispersion correction	-0.081988138	Eh


Total enthalpy	-1405.99216263	Eh
Final Gibbs free energy	-1406.05699189	Eh

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