/GSH GSH-H_tt_256_OptFreq

Title:	/GSH GSH-H_tt_256_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302230
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_256_OptFreq
N	0.173181	3.289994	-1.214537
H	0.261611	3.653018	-0.275169
C	0.966783	3.937153	-2.248268
H	0.556334	3.706546	-3.227497
C	2.386158	3.399272	-2.182354
O	2.865899	2.647224	-3.009703
C	-0.071401	1.958735	-1.343341
C	-0.741229	1.226657	-0.163554
O	0.165381	1.331465	-2.354732
N	0.032491	0.022340	0.129383
H	-1.682614	0.874600	-0.592152
C	-1.128787	2.033254	1.074599
H	-0.423812	-0.863161	-0.003949
H	-1.784791	2.844522	0.757258
H	-1.694533	1.378954	1.736982
O	3.024372	3.781452	-1.087622
H	3.850482	3.274106	-1.010571
H	0.962482	5.012669	-2.077838
S	0.279318	2.727796	1.997596
H	-0.482962	3.399728	2.869238
C	1.381092	0.042668	0.160492
O	2.026169	1.079858	0.177163
C	2.081736	-1.306576	0.169618
H	1.527246	-2.013191	0.789190
H	2.068754	-1.696073	-0.852267
C	3.508869	-1.175129	0.706047
H	3.812419	-2.126993	1.150702
H	3.515082	-0.411850	1.488969
C	4.576584	-0.807651	-0.332262
H	4.746430	-1.626305	-1.030755
N	5.862658	-0.520812	0.404545
H	5.884245	0.518073	0.465807
H	5.883935	-0.940917	1.332103
C	4.319503	0.488958	-1.112254
O	4.874169	1.513137	-0.749312
O	3.561480	0.312385	-2.142811
H	3.330582	1.195362	-2.571226
H	6.687143	-0.820986	-0.113658

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	1.455067
N1	C7	1.359655
N1	H2	1.010949
C3	C5	1.519304
C3	H18	1.088944
C3	H4	1.086525
C5	O16	1.323562
C5	O6	1.216649
C7	C8	1.541592
C7	O9	1.213443
C8	C12	1.527685
C8	N10	1.461107
C8	H11	1.092633
N10	C21	1.349113
N10	H13	1.005038
C12	S19	1.821283
C12	H14	1.090506
C12	H15	1.089462
O16	H17	0.972520
S19	H20	1.338777
C21	C23	1.520344
C21	O22	1.221542
C23	C26	1.530275
C23	H25	1.093675
C23	H24	1.091161
C26	C29	1.533995
C26	H27	1.093575
C26	H28	1.093435
C29	C34	1.534820
C29	N31	1.509685
C29	H30	1.089465
N31	H32	1.040914
N31	H38	1.019026
N31	H33	1.018482
C34	O36	1.291443
C34	O35	1.219969
O36	H37	1.008217

Total SCF energy

	Value	Units
Total Energy	-1406.22823400	Eh
Nuclear Repulsion	1996.15561497	Eh
Electronic Energy	-3402.38384896	Eh
One Electron Energy	-5877.95922470	Eh
Two Electron Energy	2475.57537574	Eh
Potential Energy	-2806.88197649	Eh
Kinetic Energy	1400.65374249	Eh
Virial Ratio	2.00397992
Dispersion correction	-0.084378611	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.81951	1.28268	3.10219
y	-9.17394	5.95561	-3.21833
z	7.32802	-4.97354	2.35448
μ [Debye]			12.84170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.228234	Eh
Final Single Point Energy	-1406.3206367
Nuclear Repulsion	1996.15561497	Eh
Zero point vibrational energy	0.31129058	Eh
Dispersion correction	-0.084378611	Eh


Total enthalpy	-1405.98570617	Eh
Final Gibbs free energy	-1406.04932738	Eh

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