/GSH GSH-H_ct_256_OptFreq

Title:	/GSH GSH-H_ct_256_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302884
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_ct_256_OptFreq
N	-0.778963	-2.267777	1.710963
H	-0.785793	-1.360986	2.143934
C	-0.728777	-3.472728	2.498340
H	-0.681235	-3.212735	3.556886
C	0.520004	-4.289391	2.171481
O	1.605732	-3.770664	2.034974
C	-0.734135	-2.388493	0.362233
C	-0.852488	-1.093386	-0.448087
O	-0.617387	-3.487938	-0.154662
N	0.016069	-0.034240	0.064992
H	-1.875421	-0.744308	-0.283951
C	-0.689082	-1.342472	-1.949454
H	-0.351521	0.900326	-0.044937
H	-0.599509	-0.374602	-2.444135
H	0.218244	-1.908011	-2.160095
O	0.401668	-5.605364	2.106584
H	-0.520325	-5.884654	2.131645
H	-1.625054	-4.075859	2.332247
S	-2.113110	-2.142752	-2.716937
H	-1.908681	-3.353081	-2.189275
C	1.394403	-0.025906	0.047039
O	2.014438	1.013790	0.030638
C	2.094137	-1.367255	0.211766
H	2.012299	-1.585409	1.279683
H	1.557258	-2.167353	-0.294766
C	3.555330	-1.324080	-0.228901
H	3.917203	-0.297378	-0.166779
H	3.654165	-1.632338	-1.272435
C	4.479351	-2.177157	0.634104
H	5.477473	-2.200077	0.189850
N	4.017582	-3.603566	0.749137
H	3.069961	-3.682434	1.187421
H	4.001867	-4.061335	-0.160124
C	4.640969	-1.693401	2.073329
O	4.567851	-2.439785	3.013108
O	4.901633	-0.395656	2.126706
H	5.037894	-0.136168	3.049303
H	4.640850	-4.114468	1.376675

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	1.440274
N1	C7	1.354863
N1	H2	1.004878
C3	C5	1.527491
C3	H18	1.093008
C3	H4	1.091044
C5	O16	1.322876
C5	O6	1.210998
C7	C8	1.532295
C7	O9	1.220488
C8	C12	1.530637
C8	N10	1.462680
C8	H11	1.093247
N10	C21	1.378476
N10	H13	1.010258
C12	S19	1.804809
C12	H14	1.090644
C12	H15	1.089699
O16	H17	0.963692
S19	H20	1.336082
C21	C23	1.521834
C21	O22	1.210653
C23	C26	1.526806
C23	H24	1.093039
C23	H25	1.088564
C26	C29	1.525232
C26	H28	1.092591
C26	H27	1.090380
C29	C34	1.526928
C29	N31	1.503697
C29	H30	1.092765
N31	H32	1.047043
N31	H38	1.021415
N31	H33	1.018113
C34	O36	1.324740
C34	O35	1.202339
O36	H37	0.968032

Total SCF energy

	Value	Units
Total Energy	-1406.22828495	Eh
Nuclear Repulsion	1890.98290126	Eh
Electronic Energy	-3297.21118621	Eh
One Electron Energy	-5666.06510837	Eh
Two Electron Energy	2368.85392216	Eh
Potential Energy	-2806.88171459	Eh
Kinetic Energy	1400.65342964	Eh
Virial Ratio	2.00398018
Dispersion correction	-0.081453999	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.39639	-1.63289	1.76350
y	-1.47229	-0.14125	-1.61353
z	-1.27016	2.70473	1.43457
μ [Debye]			7.08583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22828495	Eh
Final Single Point Energy	-1406.31515483
Nuclear Repulsion	1890.98290126	Eh
Zero point vibrational energy	0.31069325	Eh
Dispersion correction	-0.081453999	Eh


Total enthalpy	-1405.97994119	Eh
Final Gibbs free energy	-1406.04562675	Eh

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