/GSH GSH-H_tt_146_OptFreq

Title:	/GSH GSH-H_tt_146_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302334
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_146_OptFreq
N	-0.194944	1.495446	-2.558470
H	0.586345	1.965420	-2.131771
C	-0.437819	1.698295	-3.966013
H	-1.260606	2.392077	-4.142391
C	-0.756857	0.398174	-4.675493
O	-0.302515	-0.694805	-4.390532
C	-1.253182	1.167491	-1.772370
C	-1.001042	1.066778	-0.258394
O	-2.342503	0.893993	-2.233797
N	-0.009009	0.017776	0.024301
H	-1.933947	0.647660	0.117721
C	-0.833653	2.401209	0.489422
H	-0.409614	-0.900150	0.127619
H	-1.833583	2.830911	0.562434
H	-0.506936	2.196856	1.508180
O	-1.566126	0.577744	-5.702729
H	-1.708731	-0.272173	-6.142912
H	0.468223	2.094955	-4.426098
S	0.155017	3.747152	-0.206246
H	1.348325	3.312669	0.201056
C	1.320426	0.052313	-0.099293
O	1.955418	1.098096	-0.297690
C	2.005273	-1.295787	0.021084
H	2.060543	-1.547332	1.083658
H	1.372003	-2.045921	-0.449979
C	3.420773	-1.377204	-0.570687
H	3.627558	-2.429515	-0.764186
H	4.155208	-1.068625	0.178345
C	3.731586	-0.601036	-1.858817
H	4.520093	-1.117035	-2.410482
N	4.242642	0.771335	-1.537343
H	4.218889	1.326524	-2.398785
H	3.524282	1.160014	-0.877636
C	2.592046	-0.341755	-2.855571
O	2.614732	0.663233	-3.533158
O	1.686129	-1.275697	-2.869232
H	0.916886	-1.021180	-3.480483
H	5.173042	0.764300	-1.129219

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	1.442676
N1	C7	1.358446
N1	H2	1.006658
C3	C5	1.515078
C3	H18	1.090839
C3	H4	1.090606
C5	O16	1.319991
C5	O6	1.217470
C7	C8	1.538129
C7	O9	1.214222
C8	C12	1.538816
C8	N10	1.471207
C8	H11	1.089695
N10	C21	1.335614
N10	H13	1.006850
C12	S19	1.809139
C12	H14	1.090795
C12	H15	1.089207
O16	H17	0.967707
S19	H20	1.333662
C21	C23	1.516865
C21	O22	1.239451
C23	C26	1.536379
C23	H24	1.093340
C23	H25	1.088867
C26	C29	1.535682
C26	H28	1.093465
C26	H27	1.089752
C29	C34	1.536000
C29	N31	1.499308
C29	H30	1.091940
N31	H33	1.049917
N31	H32	1.025125
N31	H38	1.016001
C34	O36	1.301199
C34	O35	1.212287
O36	H37	1.014959

Total SCF energy

	Value	Units
Total Energy	-1406.24321675	Eh
Nuclear Repulsion	1974.51663962	Eh
Electronic Energy	-3380.75985637	Eh
One Electron Energy	-5833.29557297	Eh
Two Electron Energy	2452.53571660	Eh
Potential Energy	-2806.91401751	Eh
Kinetic Energy	1400.67080076	Eh
Virial Ratio	2.00397839
Dispersion correction	-0.084235049	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.52105	-6.68483	3.83622
y	-4.33508	2.93365	-1.40143
z	8.53209	-7.31880	1.21328
μ [Debye]			10.82957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24321675	Eh
Nuclear Repulsion	1974.51663962	Eh
Zero point vibrational energy	0.31126387	Eh
Dispersion correction	-0.084235049	Eh

Report data

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