/GSH GSH-H_tt_160_OptFreq

Title:	/GSH GSH-H_tt_160_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302321
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_tt_160_OptFreq
N	-0.500196	2.963014	-2.141243
H	-0.945352	3.574053	-1.467932
C	-0.202649	3.453214	-3.461282
H	-0.648204	2.799332	-4.217586
C	1.293930	3.533830	-3.752174
O	2.153424	3.196508	-2.986040
C	-0.259596	1.689635	-1.804402
C	-0.705820	1.243666	-0.390999
O	0.242589	0.885459	-2.587094
N	0.006835	0.025661	-0.045010
H	-1.759795	0.964583	-0.484575
C	-0.577862	2.310779	0.708042
H	-0.470754	-0.848423	-0.180814
H	-0.581924	1.802890	1.670123
H	0.356974	2.854093	0.603063
O	1.610484	3.989782	-4.970381
H	0.832443	4.235828	-5.482442
H	-0.642503	4.445769	-3.573253
S	-1.992456	3.452200	0.625265
H	-1.468377	4.411661	1.395143
C	1.355705	0.015291	-0.034243
O	2.000859	1.062733	-0.009357
C	2.039359	-1.326654	-0.160500
H	2.933535	-1.310549	0.464225
H	1.392576	-2.129328	0.197355
C	2.407850	-1.616328	-1.626428
H	1.517125	-1.558968	-2.258027
H	2.781571	-2.637228	-1.696579
C	3.500992	-0.728170	-2.225878
H	4.359842	-0.684441	-1.550031
N	3.047903	0.677534	-2.433356
H	2.100296	0.727899	-2.837746
H	2.938965	1.142400	-1.515828
C	4.019722	-1.329530	-3.532650
O	4.165442	-2.502029	-3.702783
O	4.326089	-0.380123	-4.434539
H	4.692216	-0.810244	-5.220120
H	3.676868	1.214426	-3.027110

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	1.439213
N1	C7	1.338971
N1	H2	1.012364
C3	C5	1.526717
C3	H4	1.094567
C3	H18	1.091409
C5	O16	1.338703
C5	O6	1.199782
C7	C8	1.547809
C7	O9	1.229429
C8	C12	1.537203
C8	N10	1.452970
C8	H11	1.094307
N10	C21	1.348953
N10	H13	1.005265
C12	S19	1.819552
C12	H14	1.087919
C12	H15	1.086337
O16	H17	0.963376
S19	H20	1.337137
C21	C23	1.511337
C21	O22	1.230438
C23	C26	1.539039
C23	H25	1.091180
C23	H24	1.090913
C26	C29	1.530727
C26	H27	1.093434
C26	H28	1.089415
C29	C34	1.529172
C29	N31	1.491422
C29	H30	1.093757
N31	H33	1.034324
N31	H32	1.031517
N31	H38	1.018034
C34	O36	1.344856
C34	O35	1.193706
O36	H37	0.967569

Total SCF energy

	Value	Units
Total Energy	-1406.25215104	Eh
Nuclear Repulsion	1893.72428955	Eh
Electronic Energy	-3299.97644059	Eh
One Electron Energy	-5671.58291332	Eh
Two Electron Energy	2371.60647273	Eh
Potential Energy	-2806.93017692	Eh
Kinetic Energy	1400.67802588	Eh
Virial Ratio	2.00397959
Dispersion correction	-0.082347767	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84114	0.42970	-0.41144
y	-3.13334	3.20961	0.07626
z	3.58753	-4.15461	-0.56708
μ [Debye]			1.79135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25215104	Eh
Final Single Point Energy	-1406.33992265
Nuclear Repulsion	1893.72428955	Eh
Zero point vibrational energy	0.3112333	Eh
Dispersion correction	-0.082347767	Eh


Total enthalpy	-1406.00457459	Eh
Final Gibbs free energy	-1406.06961404	Eh

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