/GSH GSH-H_cc_000_OptFreq

Title:	/GSH GSH-H_cc_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303505
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_cc_000_OptFreq
N	-1.237648	-0.538527	-2.815408
H	-1.064089	-0.838736	-3.764004
C	-1.335697	0.889940	-2.627969
H	-1.880144	1.323868	-3.469298
C	0.035412	1.548830	-2.573525
O	1.046529	1.047890	-3.015943
C	-0.717016	-1.414539	-1.904042
C	-0.863028	-1.134522	-0.397632
O	-0.120217	-2.412421	-2.282645
N	0.015423	-0.038324	-0.005628
H	-0.534770	-2.056293	0.078487
C	-2.296208	-0.885483	0.070171
H	-0.383360	0.877105	0.140502
H	-2.290322	-0.839055	1.160056
H	-2.701470	0.060998	-0.284048
O	-0.006400	2.733701	-1.991038
H	0.887298	3.104811	-1.944511
H	-1.896538	1.155158	-1.736485
S	-3.410824	-2.237206	-0.362145
H	-3.529424	-1.939477	-1.661222
C	1.383994	-0.063592	0.028787
O	2.026710	0.965815	0.112411
C	2.059779	-1.426213	-0.006096
H	2.144342	-1.752291	1.034581
H	1.441961	-2.173237	-0.500392
C	3.459729	-1.382197	-0.616272
H	3.859994	-2.398438	-0.660936
H	4.125824	-0.793868	0.012764
C	3.502407	-0.738223	-2.002433
H	3.279652	0.324093	-1.906868
N	2.506211	-1.314445	-2.968250
H	1.902504	-2.043073	-2.575526
H	1.877303	-0.564753	-3.289617
C	4.859017	-0.901638	-2.675262
O	4.987113	-1.453963	-3.739071
O	5.837217	-0.375021	-1.956763
H	6.677076	-0.501639	-2.421788
H	3.043296	-1.696591	-3.759767

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	1.444045
N1	C7	1.367129
N1	H2	1.009991
C3	C5	1.522183
C3	H4	1.092040
C3	H18	1.086106
C5	O16	1.320969
C5	O6	1.212036
C7	C8	1.539156
C7	O9	1.222816
C8	C12	1.528026
C8	N10	1.458422
C8	H11	1.088166
N10	C21	1.369237
N10	H13	1.009154
C12	S19	1.804556
C12	H14	1.090889
C12	H15	1.088823
O16	H17	0.968805
S19	H20	1.338025
C21	C23	1.521393
C21	O22	1.216452
C23	C26	1.527780
C23	H24	1.093840
C23	H25	1.088151
C26	C29	1.529041
C26	H27	1.093139
C26	H28	1.088807
C29	C34	1.523087
C29	N31	1.502412
C29	H30	1.089618
N31	H38	1.030046
N31	H33	1.029971
N31	H32	1.024496
C34	O36	1.323043
C34	O35	1.205471
O36	H37	0.968320

Total SCF energy

	Value	Units
Total Energy	-1406.23425070	Eh
Nuclear Repulsion	1929.20376363	Eh
Electronic Energy	-3335.43801434	Eh
One Electron Energy	-5740.73190935	Eh
Two Electron Energy	2405.29389502	Eh
Potential Energy	-2806.89565115	Eh
Kinetic Energy	1400.66140045	Eh
Virial Ratio	2.00397873
Dispersion correction	-0.084789472	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24717	1.07344	0.82627
y	-0.83090	1.48899	0.65809
z	2.06297	-2.95950	-0.89653
μ [Debye]			3.52163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2342507	Eh
Nuclear Repulsion	1929.20376363	Eh
Zero point vibrational energy	0.311396	Eh
Dispersion correction	-0.084789472	Eh

Report data

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