/GSH GSH-H_tc_154_OptFreq

Title:	/GSH GSH-H_tc_154_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302692
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_154_OptFreq
N	-1.333790	1.469245	2.620568
H	-2.061878	1.363718	3.311839
C	-0.238412	2.367234	2.918501
H	-0.118454	3.158093	2.178461
C	1.101497	1.649674	3.059940
O	2.159432	2.223963	3.100624
C	-1.703623	1.000863	1.376567
C	-0.760146	1.246055	0.189997
O	-2.694651	0.324009	1.237136
N	0.024128	0.023484	0.025814
H	-0.042908	2.037525	0.385873
C	-1.575618	1.609082	-1.043998
H	-0.471039	-0.854277	-0.007183
H	-0.930158	1.679495	-1.917747
H	-2.333306	0.847793	-1.226925
O	1.045257	0.314384	3.134015
H	0.112619	0.047605	3.094999
H	-0.434038	2.863168	3.870635
S	-2.465127	3.161067	-0.777063
H	-1.432666	3.975832	-1.026216
C	1.367341	0.034856	0.017645
O	1.997975	1.096816	0.014082
C	2.056751	-1.315527	0.044613
H	1.568707	-1.943133	0.795096
H	1.885642	-1.800413	-0.920654
C	3.563099	-1.260429	0.309995
H	4.073781	-0.716468	-0.488876
H	3.938306	-2.283331	0.289278
C	3.963271	-0.662848	1.669810
H	3.201895	-0.893914	2.416270
N	4.065650	0.830577	1.599758
H	5.022082	1.127766	1.418963
H	3.408286	1.140711	0.843016
C	5.259584	-1.291215	2.173629
O	5.382471	-2.468632	2.324239
O	6.216134	-0.378116	2.417600
H	7.007032	-0.836728	2.735527
H	3.718764	1.287388	2.454623

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	1.447412
N1	C7	1.379745
N1	H2	1.009507
C3	C5	1.526517
C3	H18	1.091228
C3	H4	1.089728
C5	O16	1.338525
C5	O6	1.204446
C7	C8	1.535649
C7	O9	1.208184
C8	C12	1.522999
C8	N10	1.461753
C8	H11	1.085920
N10	C21	1.343286
N10	H13	1.008337
C12	S19	1.808629
C12	H15	1.089548
C12	H14	1.088583
O16	H17	0.970828
S19	H20	1.338617
C21	C23	1.516426
C21	O22	1.235100
C23	C26	1.530538
C23	H25	1.093679
C23	H24	1.093298
C26	C29	1.538290
C26	H27	1.093108
C26	H28	1.089742
C29	C34	1.526141
C29	N31	1.498568
C29	H30	1.091003
N31	H33	1.049271
N31	H38	1.029466
N31	H32	1.017728
C34	O36	1.344715
C34	O35	1.193355
O36	H37	0.967947

Total SCF energy

	Value	Units
Total Energy	-1406.24983458	Eh
Nuclear Repulsion	1881.11817257	Eh
Electronic Energy	-3287.36800715	Eh
One Electron Energy	-5644.83402431	Eh
Two Electron Energy	2357.46601716	Eh
Potential Energy	-2807.74315364	Eh
Kinetic Energy	1401.49331906	Eh
Virial Ratio	2.00339389
Dispersion correction	-0.081613649	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.53972	-2.15869	2.38102
y	-1.63513	1.38238	-0.25275
z	-3.44809	3.89670	0.44862
μ [Debye]			6.19199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24983458	Eh
Final Single Point Energy	-1406.33144499
Nuclear Repulsion	1881.11817257	Eh
Zero point vibrational energy	0.3106624	Eh
Dispersion correction	-0.081613649	Eh


Total enthalpy	-1405.99861125	Eh
Final Gibbs free energy	-1406.06852135	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License