/GSH GSH-H_tt_186_OptFreq

Title:	/GSH GSH-H_tt_186_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302296
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_186_OptFreq
N	-0.026883	2.979181	-2.040724
H	-0.180901	3.661538	-1.316233
C	0.637160	3.384976	-3.265816
H	0.439330	4.443561	-3.436526
C	0.065212	2.622380	-4.451157
O	-1.095869	2.499229	-4.698067
C	-0.028637	1.674865	-1.735360
C	-0.698577	1.208355	-0.428956
O	0.419557	0.828950	-2.497091
N	0.052570	0.046270	0.049915
H	-1.656834	0.804534	-0.767307
C	-1.053428	2.246892	0.633057
H	-0.398208	-0.846438	-0.054008
H	-1.822967	2.895597	0.212926
H	-1.491907	1.719121	1.479062
O	1.046261	2.124915	-5.257718
H	0.599646	1.754931	-6.032420
H	1.712906	3.226321	-3.202763
S	0.332815	3.275741	1.210199
H	-0.444500	4.123932	1.894703
C	1.391954	0.045343	0.041474
O	2.038548	1.099458	0.042760
C	2.114868	-1.279549	-0.045238
H	2.857648	-1.316092	0.755340
H	1.435674	-2.115626	0.122464
C	2.767720	-1.476274	-1.431210
H	1.990370	-1.500098	-2.194495
H	3.239697	-2.459031	-1.425638
C	3.817455	-0.433982	-1.887754
H	4.642287	-0.955005	-2.377809
N	4.382394	0.365411	-0.758803
H	3.532764	0.780822	-0.244303
H	4.971030	-0.183489	-0.139260
C	3.318627	0.613911	-2.890038
O	3.541255	1.787762	-2.723356
O	2.714695	0.072174	-3.923087
H	2.270414	0.773697	-4.439651
H	4.905227	1.154892	-1.142130

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	1.451369
N1	C7	1.339586
N1	H2	1.007085
C3	C5	1.521089
C3	H4	1.090358
C3	H18	1.089209
C5	O16	1.363990
C5	O6	1.193415
C7	C8	1.540501
C7	O9	1.223390
C8	C12	1.527203
C8	N10	1.464234
C8	H11	1.093531
N10	C21	1.339411
N10	H13	1.005449
C12	S19	1.820245
C12	H14	1.090650
C12	H15	1.089280
O16	H17	0.967738
S19	H20	1.338728
C21	C23	1.511775
C21	O22	1.236626
C23	C26	1.544615
C23	H24	1.092695
C23	H25	1.090162
C26	C29	1.548144
C26	H28	1.090231
C26	H27	1.089699
C29	C34	1.533454
C29	N31	1.494227
C29	H30	1.091772
N31	H32	1.076637
N31	H38	1.021555
N31	H33	1.015686
C34	O36	1.313546
C34	O35	1.206347
O36	H37	0.977936

Total SCF energy

	Value	Units
Total Energy	-1406.23642455	Eh
Nuclear Repulsion	1987.15670884	Eh
Electronic Energy	-3393.39313339	Eh
One Electron Energy	-5859.13107622	Eh
Two Electron Energy	2465.73794283	Eh
Potential Energy	-2806.89911035	Eh
Kinetic Energy	1400.66268581	Eh
Virial Ratio	2.00397936
Dispersion correction	-0.084960634	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.86448	-1.76463	2.09985
y	-7.34426	5.28806	-2.05620
z	6.95148	-5.31667	1.63480
μ [Debye]			8.54812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23642455	Eh
Nuclear Repulsion	1987.15670884	Eh
Zero point vibrational energy	0.31163634	Eh
Dispersion correction	-0.084960634	Eh

Report data

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