/GSH GSH-H_tc_004_OptFreq

Title:	/GSH GSH-H_tc_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302837
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_tc_004_OptFreq
N	-2.743128	1.835688	1.540855
H	-3.413246	1.518738	2.224715
C	-2.277465	3.195070	1.647747
H	-2.107329	3.642480	0.664762
C	-0.984316	3.326385	2.443146
O	-0.226132	2.423009	2.672177
C	-2.117704	0.823229	0.892685
C	-1.062186	1.181364	-0.161615
O	-2.425358	-0.343438	1.048519
N	-0.200049	0.021338	-0.259914
H	-0.448576	2.028149	0.132829
C	-1.784994	1.463432	-1.487116
H	-0.665389	-0.858896	-0.081628
H	-2.416905	0.609559	-1.738715
H	-2.441041	2.327212	-1.377491
O	-0.785365	4.595421	2.819222
H	0.049928	4.641746	3.303370
H	-3.049545	3.799442	2.121669
S	-0.687847	1.684146	-2.902534
H	-0.100764	2.809774	-2.479251
C	1.111150	0.072514	-0.416754
O	1.720881	1.162271	-0.493149
C	1.818307	-1.260347	-0.541990
H	1.233859	-2.021694	-0.023574
H	1.794400	-1.534893	-1.600301
C	3.255800	-1.315542	-0.010357
H	3.549353	-2.364271	0.027555
H	3.298925	-0.940994	1.015959
C	4.328346	-0.600589	-0.836832
H	5.312760	-0.892645	-0.462209
N	4.209861	0.883420	-0.715420
H	3.109835	1.109220	-0.657444
H	4.648642	1.212898	0.140199
C	4.308382	-1.032918	-2.300915
O	4.055699	-2.147185	-2.647030
O	4.648324	-0.029280	-3.128632
H	4.662861	-0.365363	-4.036180
H	4.643589	1.351967	-1.508351

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	1.440898
N1	C7	1.355121
N1	H2	1.008553
C3	C5	1.523856
C3	H4	1.093335
C3	H18	1.089025
C5	O16	1.338457
C5	O6	1.201410
C7	C8	1.534251
C7	O9	1.216572
C8	C12	1.535893
C8	N10	1.448656
C8	H11	1.086397
N10	C21	1.321537
N10	H13	1.011503
C12	S19	1.804399
C12	H14	1.091656
C12	H15	1.090198
O16	H17	0.966571
S19	H20	1.338235
C21	C23	1.514026
C21	O22	1.251071
C23	C26	1.533645
C23	H25	1.093604
C23	H24	1.090864
C26	C29	1.531200
C26	H28	1.093376
C26	H27	1.089699
C29	C34	1.526711
C29	N31	1.493674
C29	H30	1.093028
N31	H32	1.124457
N31	H38	1.018035
N31	H33	1.016449
C34	O36	1.344606
C34	O35	1.193832
O36	H37	0.967888

Total SCF energy

	Value	Units
Total Energy	-1406.24631813	Eh
Nuclear Repulsion	1848.52678569	Eh
Electronic Energy	-3254.77310381	Eh
One Electron Energy	-5581.92504324	Eh
Two Electron Energy	2327.15193943	Eh
Potential Energy	-2806.89555826	Eh
Kinetic Energy	1400.64924014	Eh
Virial Ratio	2.00399606
Dispersion correction	-0.077843220	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.44803	-2.14055	3.30748
y	0.30477	0.73978	1.04454
z	1.22074	-1.00058	0.22017
μ [Debye]			8.83398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24631813	Eh
Nuclear Repulsion	1848.52678569	Eh
Zero point vibrational energy	0.30888663	Eh
Dispersion correction	-0.077843220	Eh

Report data

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