/GSH GSH-H_tc_078_OptFreq

Title:	/GSH GSH-H_tc_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302764
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_078_OptFreq
N	-2.522854	0.160161	1.402575
H	-3.502800	0.031026	1.603142
C	-1.590384	-0.244700	2.421093
H	-0.685282	0.365365	2.394225
C	-1.158499	-1.703519	2.313578
O	-1.121884	-2.351698	1.298417
C	-2.318061	0.908690	0.279231
C	-0.874917	1.157576	-0.186561
O	-3.251673	1.367123	-0.340998
N	-0.105436	-0.080444	-0.154858
H	-0.404881	1.855656	0.513635
C	-0.855543	1.779448	-1.583683
H	-0.600879	-0.952435	-0.276607
H	-1.468324	2.677384	-1.592063
H	0.170116	2.058748	-1.821914
O	-0.782256	-2.176243	3.505970
H	-0.516364	-3.099751	3.398447
H	-2.030992	-0.090231	3.406452
S	-1.386192	0.652785	-2.892602
H	-2.694811	0.746306	-2.634393
C	1.210740	-0.112300	-0.059236
O	1.895439	0.922804	0.109121
C	1.894371	-1.460464	-0.142692
H	2.488072	-1.562695	0.770688
H	1.162932	-2.267673	-0.129566
C	2.788350	-1.629536	-1.387088
H	2.165525	-1.802899	-2.264617
H	3.396654	-2.524208	-1.244450
C	3.702514	-0.456159	-1.742876
H	4.539391	-0.810474	-2.349013
N	4.260525	0.214101	-0.523671
H	3.373349	0.607893	-0.023593
H	4.771862	-0.436263	0.067417
C	2.991149	0.614550	-2.577260
O	1.978565	0.433034	-3.180883
O	3.696999	1.757287	-2.571561
H	3.251899	2.406014	-3.134896
H	4.873349	0.985439	-0.782814

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	1.439025
N1	C7	1.365334
N1	H2	1.008562
C3	C5	1.525201
C3	H4	1.091838
C3	H18	1.090380
C5	O16	1.336722
C5	O6	1.205001
C7	C8	1.536740
C7	O9	1.210982
C8	C12	1.529395
C8	N10	1.458012
C8	H11	1.094771
N10	C21	1.320029
N10	H13	1.010275
C12	S19	1.806717
C12	H15	1.089375
C12	H14	1.087134
O16	H17	0.967020
S19	H20	1.337124
C21	C23	1.513890
C21	O22	1.252436
C23	C26	1.541527
C23	H24	1.094164
C23	H25	1.089386
C26	C29	1.529410
C26	H28	1.091246
C26	H27	1.089965
C29	C34	1.532532
C29	N31	1.499028
C29	H30	1.092385
N31	H32	1.091893
N31	H38	1.018661
N31	H33	1.016771
C34	O36	1.343170
C34	O35	1.192743
O36	H37	0.967630

Total SCF energy

	Value	Units
Total Energy	-1406.23526698	Eh
Nuclear Repulsion	1903.15822648	Eh
Electronic Energy	-3309.39349346	Eh
One Electron Energy	-5690.96699694	Eh
Two Electron Energy	2381.57350348	Eh
Potential Energy	-2806.87839877	Eh
Kinetic Energy	1400.64313179	Eh
Virial Ratio	2.00399255
Dispersion correction	-0.082790426	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.46408	-6.47768	4.98640
y	-2.19647	1.38028	-0.81620
z	3.79538	-2.16854	1.62684
μ [Debye]			13.49238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23526698	Eh
Final Single Point Energy	-1406.32297465
Nuclear Repulsion	1903.15822648	Eh
Zero point vibrational energy	0.31029345	Eh
Dispersion correction	-0.082790426	Eh


Total enthalpy	-1405.98947025	Eh
Final Gibbs free energy	-1406.05488278	Eh

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