/GSH GSH-H_tc_033_OptFreq

Title:	/GSH GSH-H_tc_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302808
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_033_OptFreq
N	-0.245104	3.482587	0.897771
H	0.094561	4.063139	1.648786
C	-0.534180	4.114967	-0.379401
H	-1.457778	3.737233	-0.812435
C	0.584863	3.914735	-1.395199
O	0.432549	3.386553	-2.461435
C	-0.189781	2.165592	1.137095
C	-0.710987	1.223161	0.044337
O	0.183354	1.731106	2.229711
N	0.011653	-0.024922	0.106139
H	-0.578525	1.670616	-0.941265
C	-2.203873	0.987502	0.315318
H	-0.527880	-0.875203	0.052288
H	-2.339181	0.662556	1.348675
H	-2.751511	1.920733	0.190415
O	1.750253	4.396366	-0.944538
H	2.423650	4.219077	-1.615411
H	-0.660555	5.182595	-0.201264
S	-2.937734	-0.314837	-0.697574
H	-2.722753	0.260984	-1.887717
C	1.352351	-0.052301	0.047976
O	2.017763	0.979628	-0.043666
C	2.007305	-1.409109	0.206274
H	1.277962	-2.154303	0.530461
H	2.381605	-1.720363	-0.771401
C	3.180691	-1.351461	1.186160
H	3.983959	-0.735907	0.773305
H	3.582318	-2.354973	1.321019
C	2.820806	-0.829883	2.581798
H	1.886066	-1.278922	2.926711
N	2.622152	0.660752	2.596612
H	3.035618	1.076889	1.756651
H	1.614367	0.947972	2.543197
C	3.885708	-1.253408	3.595207
O	4.289471	-2.372445	3.673985
O	4.278999	-0.237830	4.387500
H	4.926145	-0.573744	5.023853
H	3.040653	1.065592	3.433515

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	1.454179
N1	C7	1.339706
N1	H2	1.008185
C3	C5	1.524531
C3	H18	1.089740
C3	H4	1.087766
C5	O16	1.339103
C5	O6	1.199598
C7	C8	1.534259
C7	O9	1.233620
C8	C12	1.535472
C8	N10	1.443516
C8	H11	1.090492
N10	C21	1.342238
N10	H13	1.008451
C12	S19	1.805710
C12	H14	1.091662
C12	H15	1.089233
O16	H17	0.966936
S19	H20	1.339488
C21	C23	1.514910
C21	O22	1.231279
C23	C26	1.529815
C23	H25	1.092167
C23	H24	1.091949
C26	C29	1.532764
C26	H27	1.092976
C26	H28	1.089278
C29	C34	1.529833
C29	N31	1.503887
C29	H30	1.092859
N31	H33	1.049276
N31	H32	1.024528
N31	H38	1.019532
C34	O36	1.346776
C34	O35	1.192256
O36	H37	0.967771

Total SCF energy

	Value	Units
Total Energy	-1406.24571385	Eh
Nuclear Repulsion	1864.42012060	Eh
Electronic Energy	-3270.66583445	Eh
One Electron Energy	-5612.61167430	Eh
Two Electron Energy	2341.94583985	Eh
Potential Energy	-2806.90228000	Eh
Kinetic Energy	1400.65656615	Eh
Virial Ratio	2.00399038
Dispersion correction	-0.080545993	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.68453	0.43282	1.11735
y	-1.03040	1.57301	0.54261
z	1.24746	0.40922	1.65668
μ [Debye]			5.26311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24571385	Eh
Final Single Point Energy	-1406.33188683
Nuclear Repulsion	1864.4201206	Eh
Zero point vibrational energy	0.31086643	Eh
Dispersion correction	-0.080545993	Eh


Total enthalpy	-1405.99658324	Eh
Final Gibbs free energy	-1406.06238036	Eh

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