/GSH GSH-H_tt_216_OptFreq

Title:	/GSH GSH-H_tt_216_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302266
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_216_OptFreq
N	-0.962921	2.385890	2.579184
H	-1.601246	2.960385	2.049062
C	-0.991000	2.471448	4.021000
H	-0.018838	2.206949	4.432795
C	-2.016224	1.572712	4.697033
O	-2.042210	1.382023	5.878488
C	-0.486903	1.271728	1.989626
C	-0.758735	1.148240	0.472425
O	0.111806	0.394306	2.585951
N	-0.026835	-0.014192	-0.009934
H	-0.375030	2.029938	-0.040169
C	-2.251084	0.961378	0.164116
H	-0.482469	-0.905955	0.099542
H	-2.364450	0.538469	-0.833700
H	-2.697036	0.264634	0.877074
O	-2.911375	1.040818	3.836594
H	-3.524671	0.517150	4.369401
H	-1.211770	3.497362	4.317045
S	-3.241425	2.468744	0.277796
H	-2.787212	3.039206	-0.844929
C	1.308634	-0.018957	0.027994
O	1.958762	1.034303	0.115057
C	2.015800	-1.355188	0.001765
H	2.413527	-1.476847	1.014639
H	1.304931	-2.169737	-0.136987
C	3.130628	-1.520968	-1.046550
H	2.692089	-1.704369	-2.026469
H	3.682657	-2.425542	-0.785547
C	4.140736	-0.379336	-1.227321
H	5.078925	-0.799600	-1.598645
N	4.429500	0.353441	0.041133
H	3.464995	0.747954	0.323664
H	4.836199	-0.237358	0.760879
C	3.779371	0.727508	-2.222158
O	4.208369	1.842035	-2.099216
O	3.026459	0.296798	-3.228377
H	2.902706	1.026745	-3.852371
H	5.043703	1.144638	-0.160130

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	1.444625
N1	C7	1.347416
N1	H2	1.009224
C3	C5	1.521786
C3	H18	1.090358
C3	H4	1.088409
C5	O16	1.350763
C5	O6	1.197027
C7	C8	1.546299
C7	O9	1.218165
C8	C12	1.535278
C8	N10	1.455883
C8	H11	1.089667
N10	C21	1.336016
N10	H13	1.007387
C12	S19	1.807166
C12	H15	1.092078
C12	H14	1.089652
O16	H17	0.966563
S19	H20	1.338749
C21	C23	1.512047
C21	O22	1.240807
C23	C26	1.539249
C23	H24	1.094944
C23	H25	1.089989
C26	C29	1.535031
C26	H28	1.091381
C26	H27	1.089125
C29	C34	1.531466
C29	N31	1.493092
C29	H30	1.093024
N31	H32	1.079692
N31	H38	1.021638
N31	H33	1.016111
C34	O36	1.328482
C34	O35	1.200552
O36	H37	0.968249

Total SCF energy

	Value	Units
Total Energy	-1406.24107845	Eh
Nuclear Repulsion	1802.56869222	Eh
Electronic Energy	-3208.80977066	Eh
One Electron Energy	-5490.19630073	Eh
Two Electron Energy	2281.38653006	Eh
Potential Energy	-2806.88861573	Eh
Kinetic Energy	1400.64753728	Eh
Virial Ratio	2.00399354
Dispersion correction	-0.078345830	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.65044	-5.24223	3.40821
y	-7.63310	5.79109	-1.84201
z	-6.14398	3.05905	-3.08494
μ [Debye]			12.58786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24107845	Eh
Nuclear Repulsion	1802.56869222	Eh
Zero point vibrational energy	0.31020355	Eh
Dispersion correction	-0.078345830	Eh

Report data

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