/GSH GSH-H_tc_182_OptFreq

Title:	/GSH GSH-H_tc_182_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302665
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_182_OptFreq
N	-0.017466	2.925423	2.096098
H	0.193276	3.051614	3.076801
C	0.583009	3.899014	1.219310
H	0.298814	3.741872	0.181567
C	2.102921	3.886201	1.298701
O	2.756132	3.178616	2.028290
C	-0.238774	1.613799	1.807006
C	-0.672480	1.209790	0.386948
O	-0.182606	0.756670	2.671207
N	0.018372	-0.020579	0.045101
H	-0.411737	1.969844	-0.345406
C	-2.190302	1.004643	0.339537
H	-0.478881	-0.875780	0.256678
H	-2.679373	1.910174	0.697294
H	-2.483523	0.841857	-0.695874
O	2.624730	4.786459	0.470138
H	3.586350	4.789117	0.567194
H	0.244492	4.903412	1.482796
S	-2.721786	-0.431060	1.326840
H	-3.684343	-0.818379	0.483287
C	1.353891	-0.011775	0.031219
O	1.982726	1.056497	-0.004289
C	2.098258	-1.318632	0.167025
H	1.516892	-2.154680	-0.222266
H	3.000188	-1.236758	-0.440950
C	2.458359	-1.613910	1.642882
H	3.269645	-2.345958	1.655667
H	1.608891	-2.076543	2.145235
C	2.830144	-0.400457	2.510083
H	1.933474	0.182039	2.730487
N	3.792755	0.524955	1.842438
H	4.713770	0.099963	1.750894
H	3.368263	0.810322	0.927243
C	3.476058	-0.835431	3.815371
O	4.604135	-0.539954	4.109219
O	2.652249	-1.575062	4.548518
H	3.104785	-1.832918	5.364456
H	3.889979	1.385153	2.385659

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	1.441252
N1	C7	1.361216
N1	H2	1.010997
C3	C5	1.522038
C3	H18	1.092169
C3	H4	1.087369
C5	O16	1.330137
C5	O6	1.208164
C7	C8	1.538795
C7	O9	1.218470
C8	C12	1.532357
C8	N10	1.451876
C8	H11	1.087203
N10	C21	1.335620
N10	H13	1.011629
C12	S19	1.821671
C12	H14	1.089572
C12	H15	1.088372
O16	H17	0.966509
S19	H20	1.337204
C21	C23	1.510100
C21	O22	1.240121
C23	C26	1.547584
C23	H25	1.090786
C23	H24	1.090188
C26	C29	1.537117
C26	H27	1.092814
C26	H28	1.089947
C29	C34	1.519929
C29	N31	1.492902
C29	H30	1.091740
N31	H33	1.048432
N31	H38	1.021999
N31	H32	1.018463
C34	O36	1.327863
C34	O35	1.202585
O36	H37	0.968005

Total SCF energy

	Value	Units
Total Energy	-1406.24885815	Eh
Nuclear Repulsion	1920.89144732	Eh
Electronic Energy	-3327.14030547	Eh
One Electron Energy	-5725.78715085	Eh
Two Electron Energy	2398.64684538	Eh
Potential Energy	-2806.93460905	Eh
Kinetic Energy	1400.68575090	Eh
Virial Ratio	2.00397170
Dispersion correction	-0.082741551	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21321	1.08569	1.29889
y	-2.49884	2.38655	-0.11229
z	-6.70395	5.63878	-1.06517
μ [Debye]			4.27923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24885815	Eh
Final Single Point Energy	-1406.33710138
Nuclear Repulsion	1920.89144732	Eh
Zero point vibrational energy	0.31144287	Eh
Dispersion correction	-0.082741551	Eh


Total enthalpy	-1406.00138632	Eh
Final Gibbs free energy	-1406.06691513	Eh

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