/GSH GSH-H_tt_372_OptFreq

Title:	/GSH GSH-H_tt_372_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302124
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_372_OptFreq
N	0.362234	2.567323	1.825001
H	1.090135	2.688893	1.135759
C	0.591350	3.005408	3.194662
H	1.348596	3.783995	3.202429
C	1.089716	1.818073	4.009073
O	2.252889	1.694721	4.352570
C	-0.678122	1.777014	1.506503
C	-0.731418	1.291588	0.055682
O	-1.490346	1.389157	2.348711
N	-0.024924	0.014429	0.000211
H	-0.203893	1.995618	-0.586952
C	-2.169023	1.135538	-0.415350
H	-0.546348	-0.822000	0.209223
H	-2.168846	0.780108	-1.445782
H	-2.700707	0.409945	0.199436
O	0.217009	0.856088	4.239015
H	-0.624412	1.035025	3.734936
H	-0.338758	3.391194	3.614793
S	-3.054442	2.710373	-0.402944
H	-3.378212	2.689187	0.894415
C	1.326275	-0.044252	0.026510
O	2.031002	0.957441	0.026641
C	1.943283	-1.430886	0.127807
H	1.180668	-2.202850	0.214886
H	2.505888	-1.613244	-0.789129
C	2.915125	-1.469602	1.314983
H	3.744472	-0.793196	1.093882
H	3.316564	-2.476962	1.446549
C	2.246619	-0.971627	2.601587
H	1.769884	-0.019894	2.388456
N	3.241444	-0.691546	3.690910
H	3.333958	-1.489524	4.319832
H	4.154272	-0.466702	3.297769
C	1.159001	-1.914705	3.092468
O	0.124579	-2.064439	2.511289
O	1.516150	-2.571436	4.206394
H	0.796906	-3.162611	4.471572
H	2.907383	0.155029	4.225198

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	1.456154
N1	C7	1.344756
N1	H2	1.009789
C3	C5	1.523614
C3	H18	1.091074
C3	H4	1.086131
C5	O16	1.319055
C5	O6	1.219089
C7	C8	1.530804
C7	O9	1.232662
C8	C12	1.520832
C8	N10	1.460598
C8	H11	1.089458
N10	C21	1.352728
N10	H13	1.007563
C12	S19	1.806717
C12	H14	1.090009
C12	H15	1.089557
O16	H17	0.997047
S19	H20	1.337317
C21	C23	1.521090
C21	O22	1.224757
C23	C26	1.534719
C23	H25	1.091123
C23	H24	1.088620
C26	C29	1.533046
C26	H27	1.092807
C26	H28	1.092354
C29	C34	1.520945
C29	N31	1.501581
C29	H30	1.085586
N31	H38	1.055343
N31	H32	1.020231
N31	H33	1.019004
C34	O36	1.341522
C34	O35	1.195917
O36	H37	0.968049

Total SCF energy

	Value	Units
Total Energy	-1406.24507915	Eh
Nuclear Repulsion	1960.66804640	Eh
Electronic Energy	-3366.91312555	Eh
One Electron Energy	-5804.30418564	Eh
Two Electron Energy	2437.39106009	Eh
Potential Energy	-2806.90568400	Eh
Kinetic Energy	1400.66060485	Eh
Virial Ratio	2.00398703
Dispersion correction	-0.084520307	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.91799	-5.07671	2.84128
y	-5.21737	3.11964	-2.09773
z	-1.13685	2.64818	1.51134
μ [Debye]			9.76443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24507915	Eh
Final Single Point Energy	-1406.33611743
Nuclear Repulsion	1960.6680464	Eh
Zero point vibrational energy	0.31173667	Eh
Dispersion correction	-0.084520307	Eh


Total enthalpy	-1406.00113591	Eh
Final Gibbs free energy	-1406.06514179	Eh

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