/GSH GSH-H_tt_028_OptFreq

Title:	/GSH GSH-H_tt_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302450
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_tt_028_OptFreq
N	0.422951	2.564416	1.735539
H	1.155001	2.551056	1.035804
C	0.712347	3.079599	3.066256
H	1.500831	3.823890	3.001794
C	1.187556	1.927051	3.940988
O	2.352557	1.784721	4.268707
C	-0.672782	1.816524	1.499285
C	-0.770725	1.241696	0.080494
O	-1.493885	1.565773	2.381982
N	-0.012051	0.001438	0.045477
H	-0.303146	1.944914	-0.611521
C	-2.219094	1.003336	-0.354130
H	-0.543103	-0.838930	0.235675
H	-2.821669	1.877339	-0.112830
H	-2.238115	0.876827	-1.436800
O	0.288398	1.009070	4.242422
H	-0.565184	1.203786	3.774951
H	-0.187831	3.530568	3.486300
S	-2.998481	-0.490168	0.304558
H	-3.055142	-0.088976	1.578250
C	1.333288	-0.031960	0.025204
O	2.028683	0.979854	-0.015237
C	1.970501	-1.408713	0.133461
H	1.217491	-2.185248	0.257115
H	2.509365	-1.603231	-0.795149
C	2.975670	-1.415515	1.292728
H	3.786301	-0.727471	1.039768
H	3.398677	-2.414011	1.424648
C	2.337665	-0.914468	2.593640
H	1.832872	0.023984	2.386011
N	3.363765	-0.600783	3.644624
H	3.492624	-1.389011	4.279569
H	4.258081	-0.363753	3.217558
C	1.287909	-1.872796	3.135416
O	0.231582	-2.040283	2.602673
O	1.706034	-2.517828	4.236780
H	1.010350	-3.122027	4.533466
H	3.031518	0.245010	4.176932

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	1.456012
N1	C7	1.347512
N1	H2	1.012771
C3	C5	1.522940
C3	H18	1.090931
C3	H4	1.086200
C5	O16	1.319862
C5	O6	1.218559
C7	C8	1.533945
C7	O9	1.231357
C8	C12	1.530845
C8	N10	1.454322
C8	H11	1.091801
N10	C21	1.345906
N10	H13	1.012131
C12	S19	1.808831
C12	H15	1.090202
C12	H14	1.088671
O16	H17	0.992495
S19	H20	1.336584
C21	C23	1.520924
C21	O22	1.228404
C23	C26	1.534376
C23	H25	1.091113
C23	H24	1.088724
C26	C29	1.533124
C26	H27	1.092939
C26	H28	1.092397
C29	C34	1.521151
C29	N31	1.501948
C29	H30	1.085642
N31	H38	1.053141
N31	H32	1.020325
N31	H33	1.019004
C34	O36	1.343092
C34	O35	1.194861
O36	H37	0.968016

Total SCF energy

	Value	Units
Total Energy	-1406.24551636	Eh
Nuclear Repulsion	1986.70941277	Eh
Electronic Energy	-3392.95492913	Eh
One Electron Energy	-5856.56163341	Eh
Two Electron Energy	2463.60670429	Eh
Potential Energy	-2806.91120342	Eh
Kinetic Energy	1400.66568705	Eh
Virial Ratio	2.00398370
Dispersion correction	-0.085177721	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.11073	-5.23243	2.87830
y	-0.61160	-0.23276	-0.84436
z	-2.43534	3.59569	1.16035
μ [Debye]			8.17495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24551636	Eh
Final Single Point Energy	-1406.33776626
Nuclear Repulsion	1986.70941277	Eh
Zero point vibrational energy	0.31214384	Eh
Dispersion correction	-0.085177721	Eh


Total enthalpy	-1406.00245702	Eh
Final Gibbs free energy	-1406.06606407	Eh

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