/GSH GSH-H_tc_197_OptFreq

Title:	/GSH GSH-H_tc_197_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302651
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_197_OptFreq
N	-1.631242	0.881969	-2.542659
H	-1.537199	1.206162	-3.493753
C	-2.013307	-0.518048	-2.422917
H	-2.596671	-0.765837	-3.309646
C	-2.870419	-0.849570	-1.212726
O	-2.485269	-1.543705	-0.301212
C	-0.838681	1.580302	-1.692778
C	-0.850263	1.185530	-0.202057
O	-0.156003	2.515158	-2.092922
N	0.007303	0.004938	-0.008687
H	-1.852819	0.865678	0.067325
C	-0.518094	2.378763	0.688450
H	-0.475199	-0.883699	0.031732
H	-0.429242	2.035597	1.719594
H	0.413674	2.848059	0.397863
O	-4.081435	-0.305539	-1.274366
H	-4.578515	-0.558024	-0.483348
H	-1.136226	-1.164992	-2.396001
S	-1.860068	3.589084	0.662194
H	-1.526300	4.156331	-0.501940
C	1.337523	0.027872	-0.025603
O	1.981478	1.090907	-0.058921
C	2.097762	-1.282914	-0.034901
H	2.809485	-1.218923	0.790929
H	1.444490	-2.129966	0.172960
C	2.849962	-1.558398	-1.365406
H	2.202135	-2.119494	-2.036961
H	3.707833	-2.198607	-1.150707
C	3.318574	-0.351408	-2.184154
H	3.944731	-0.699508	-3.008476
N	4.118239	0.611051	-1.360472
H	3.417011	0.946438	-0.613478
H	4.936572	0.171770	-0.946350
C	2.123546	0.395678	-2.790419
O	1.117933	-0.187028	-3.092768
O	2.339230	1.696090	-2.922546
H	1.473125	2.157150	-2.987587
H	4.406137	1.415973	-1.914766

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	1.456145
N1	C7	1.355773
N1	H2	1.009220
C3	C5	1.519576
C3	H18	1.090198
C3	H4	1.089955
C5	O16	1.329033
C5	O6	1.208727
C7	C8	1.542151
C7	O9	1.224794
C8	C12	1.525498
C8	N10	1.471941
C8	H11	1.086274
N10	C21	1.330525
N10	H13	1.011987
C12	S19	1.807335
C12	H14	1.090374
C12	H15	1.082992
O16	H17	0.967753
S19	H20	1.337303
C21	C23	1.515325
C21	O22	1.243315
C23	C26	1.553042
C23	H24	1.092080
C23	H25	1.089710
C26	C29	1.531917
C26	H28	1.091744
C26	H27	1.088804
C29	C34	1.534206
C29	N31	1.498080
C29	H30	1.092132
N31	H32	1.078056
N31	H38	1.018836
N31	H33	1.016924
C34	O36	1.324782
C34	O35	1.200924
O36	H37	0.983333

Total SCF energy

	Value	Units
Total Energy	-1406.22977483	Eh
Nuclear Repulsion	1975.54581538	Eh
Electronic Energy	-3381.77559021	Eh
One Electron Energy	-5835.12570362	Eh
Two Electron Energy	2453.35011341	Eh
Potential Energy	-2806.88135158	Eh
Kinetic Energy	1400.65157675	Eh
Virial Ratio	2.00398257
Dispersion correction	-0.086093956	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.38166	-8.60816	3.77350
y	-7.48559	5.41254	-2.07305
z	0.31020	-0.95658	-0.64638
μ [Debye]			11.06621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22977483	Eh
Final Single Point Energy	-1406.32198089
Nuclear Repulsion	1975.54581538	Eh
Zero point vibrational energy	0.31149509	Eh
Dispersion correction	-0.086093956	Eh


Total enthalpy	-1405.98730525	Eh
Final Gibbs free energy	-1406.05133315	Eh

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