/GSH GSH-H_tc_089_OptFreq

Title:	/GSH GSH-H_tc_089_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302754
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_089_OptFreq
N	-0.996475	1.794940	2.243806
H	-1.292719	2.546384	2.849473
C	-1.164033	0.441414	2.735612
H	-1.653357	0.484635	3.710644
C	0.157494	-0.295133	2.929845
O	0.250402	-1.488398	2.959473
C	-0.928464	2.212031	0.927272
C	-0.767535	1.195889	-0.213864
O	-1.030689	3.380951	0.648040
N	-0.000134	-0.008548	0.081116
H	-0.239142	1.752922	-0.988309
C	-2.163749	0.825804	-0.721193
H	-0.483609	-0.892395	0.035786
H	-2.667901	1.746958	-1.006573
H	-2.745546	0.337758	0.063009
O	1.236249	0.500101	3.064258
H	0.954034	1.416778	2.922174
H	-1.796126	-0.175623	2.099550
S	-1.997085	-0.285681	-2.146434
H	-3.298566	-0.561617	-2.277595
C	1.337338	-0.028314	0.043999
O	1.990413	1.022903	-0.039943
C	2.017129	-1.383813	0.050920
H	1.276812	-2.182626	0.081867
H	2.504689	-1.458199	-0.926825
C	3.032352	-1.650545	1.179948
H	3.630550	-2.517807	0.893019
H	2.500750	-1.929341	2.088382
C	3.958522	-0.498211	1.562136
H	3.404806	0.224747	2.163924
N	4.434586	0.272306	0.367682
H	4.863394	-0.329392	-0.332839
H	3.544693	0.729758	-0.013219
C	5.129292	-0.975359	2.412916
O	5.086802	-1.929047	3.126322
O	6.192837	-0.156997	2.276809
H	6.895875	-0.462693	2.867546
H	5.123267	0.971869	0.641017

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	1.449821
N1	C7	1.382697
N1	H2	1.009585
C3	C5	1.525340
C3	H4	1.091785
C3	H18	1.088509
C5	O16	1.346914
C5	O6	1.197243
C7	C8	1.536436
C7	O9	1.206149
C8	C12	1.530934
C8	N10	1.458282
C8	H11	1.090527
N10	C21	1.338133
N10	H13	1.008458
C12	S19	1.815072
C12	H15	1.091627
C12	H14	1.088180
O16	H17	0.969603
S19	H20	1.336861
C21	C23	1.516424
C21	O22	1.240407
C23	C26	1.541599
C23	H25	1.095095
C23	H24	1.089555
C26	C29	1.527001
C26	H27	1.091931
C26	H28	1.088844
C29	C34	1.523876
C29	N31	1.499018
C29	H30	1.091521
N31	H33	1.070634
N31	H38	1.019010
N31	H32	1.018158
C34	O36	1.348840
C34	O35	1.191753
O36	H37	0.967824

Total SCF energy

	Value	Units
Total Energy	-1406.22638746	Eh
Nuclear Repulsion	1888.90143034	Eh
Electronic Energy	-3295.12781780	Eh
One Electron Energy	-5660.92988415	Eh
Two Electron Energy	2365.80206634	Eh
Potential Energy	-2806.85890834	Eh
Kinetic Energy	1400.63252088	Eh
Virial Ratio	2.00399381
Dispersion correction	-0.082729898	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17586	1.87241	2.04827
y	-2.37330	2.21238	-0.16092
z	-2.70846	2.28483	-0.42363
μ [Debye]			5.33218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22638746	Eh
Final Single Point Energy	-1406.31457675
Nuclear Repulsion	1888.90143034	Eh
Zero point vibrational energy	0.310426	Eh
Dispersion correction	-0.082729898	Eh


Total enthalpy	-1405.97997393	Eh
Final Gibbs free energy	-1406.045855	Eh

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