/GSH GSH-H_tc_056_OptFreq

Title:	/GSH GSH-H_tc_056_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302786
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_056_OptFreq
N	-0.176618	3.349179	1.289769
H	0.202211	3.839430	2.084827
C	-0.482984	4.120372	0.096057
H	-1.429390	3.816171	-0.345869
C	0.599889	4.002851	-0.970631
O	0.397258	3.619869	-2.089030
C	-0.134486	2.010393	1.382111
C	-0.722465	1.200947	0.212245
O	0.285918	1.445645	2.391305
N	0.003633	-0.042893	0.094179
H	-0.640812	1.756955	-0.721727
C	-2.198291	0.929775	0.532643
H	-0.530869	-0.896364	0.048173
H	-2.281081	0.501205	1.533341
H	-2.750516	1.868765	0.531484
O	1.797572	4.376764	-0.500545
H	2.444112	4.255307	-1.209244
H	-0.573595	5.166179	0.389130
S	-2.982886	-0.267929	-0.567760
H	-2.808993	0.414866	-1.706903
C	1.339906	-0.053220	0.058791
O	1.988897	0.995766	-0.021765
C	2.014463	-1.384797	0.301010
H	1.411006	-2.201528	-0.097940
H	2.973441	-1.390635	-0.218430
C	2.189149	-1.606846	1.815349
H	2.478800	-2.642690	1.990013
H	1.234421	-1.450443	2.323026
C	3.250105	-0.746822	2.509809
H	3.282955	-1.028749	3.564722
N	2.951757	0.713817	2.443812
H	2.928527	1.010704	1.444836
H	2.004706	0.943588	2.790219
C	4.659286	-0.914436	1.950797
O	5.363214	0.018537	1.676324
O	4.994728	-2.197137	1.840148
H	5.907391	-2.254091	1.522047
H	3.667953	1.250285	2.928710

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	1.453804
N1	C7	1.342628
N1	H2	1.007956
C3	C5	1.524549
C3	H18	1.089869
C3	H4	1.087898
C5	O16	1.339864
C5	O6	1.199396
C7	C8	1.539321
C7	O9	1.230509
C8	C12	1.534357
C8	N10	1.445094
C8	H11	1.090007
N10	C21	1.336781
N10	H13	1.008078
C12	S19	1.805816
C12	H14	1.091752
C12	H15	1.089337
O16	H17	0.966964
S19	H20	1.339438
C21	C23	1.512215
C21	O22	1.236143
C23	C26	1.540469
C23	H24	1.091041
C23	H25	1.090638
C26	C29	1.532170
C26	H28	1.092567
C26	H27	1.089669
C29	C34	1.525248
C29	N31	1.492258
C29	H30	1.092430
N31	H32	1.042418
N31	H33	1.034262
N31	H38	1.017772
C34	O36	1.330446
C34	O35	1.200537
O36	H37	0.968187

Total SCF energy

	Value	Units
Total Energy	-1406.24910060	Eh
Nuclear Repulsion	1886.96548927	Eh
Electronic Energy	-3293.21458987	Eh
One Electron Energy	-5657.75484938	Eh
Two Electron Energy	2364.54025951	Eh
Potential Energy	-2806.91336923	Eh
Kinetic Energy	1400.66426863	Eh
Virial Ratio	2.00398727
Dispersion correction	-0.081824313	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09339	2.23760	1.14421
y	-3.29901	2.62534	-0.67367
z	4.89788	-2.98064	1.91724
μ [Debye]			5.92781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2491006	Eh
Final Single Point Energy	-1406.33644934
Nuclear Repulsion	1886.96548927	Eh
Zero point vibrational energy	0.31130733	Eh
Dispersion correction	-0.081824313	Eh


Total enthalpy	-1406.00085121	Eh
Final Gibbs free energy	-1406.0663892	Eh

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