/GSH GSH-H_tt_052_OptFreq

Title:	/GSH GSH-H_tt_052_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302426
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_052_OptFreq
N	0.035347	1.507107	2.513273
H	-0.178499	0.527726	2.594953
C	0.780142	2.162214	3.577291
H	0.365126	3.151737	3.770108
C	2.231509	2.249106	3.116467
O	3.072913	1.434386	3.442144
C	-0.197335	2.145087	1.343628
C	-0.735199	1.284188	0.192695
O	0.034656	3.334757	1.192700
N	-0.022394	0.016462	0.130671
H	-0.520856	1.865906	-0.704409
C	-2.246439	1.060932	0.283189
H	-0.531310	-0.824750	0.352122
H	-2.731314	2.026238	0.421105
H	-2.609641	0.639709	-0.652103
O	2.523658	3.201715	2.246317
H	1.701551	3.619359	1.909812
H	0.730446	1.558243	4.478921
S	-2.735999	-0.038941	1.649320
H	-3.251267	-1.021874	0.904763
C	1.318993	-0.003860	0.056071
O	1.946150	1.052030	-0.077802
C	2.018917	-1.338137	0.166667
H	2.442058	-1.575823	-0.811445
H	1.298102	-2.125584	0.391843
C	3.116995	-1.373004	1.245714
H	3.379911	-2.419361	1.399328
H	2.732908	-1.002725	2.199623
C	4.440009	-0.654299	0.958056
H	5.158351	-0.959428	1.723704
N	4.323886	0.830192	1.047052
H	3.503380	1.124169	0.462611
H	4.101302	1.125001	2.018850
C	5.055277	-1.072928	-0.374331
O	4.891478	-2.150213	-0.865065
O	5.831034	-0.104901	-0.889036
H	6.237603	-0.431341	-1.704356
H	5.172629	1.289018	0.724207

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	1.454654
N1	C7	1.352490
N1	H2	1.005778
C3	C5	1.525246
C3	H4	1.090217
C3	H18	1.086364
C5	O16	1.322867
C5	O6	1.215646
C7	C8	1.534631
C7	O9	1.221439
C8	C12	1.530320
C8	N10	1.455702
C8	H11	1.090474
N10	C21	1.343613
N10	H13	1.007806
C12	S19	1.820907
C12	H14	1.089009
C12	H15	1.088171
O16	H17	0.981592
S19	H20	1.336422
C21	C23	1.510768
C21	O22	1.235375
C23	C26	1.539913
C23	H24	1.091900
C23	H25	1.091032
C26	C29	1.532857
C26	H28	1.092965
C26	H27	1.089764
C29	C34	1.526126
C29	N31	1.491683
C29	H30	1.093314
N31	H32	1.049392
N31	H33	1.039638
N31	H38	1.017406
C34	O36	1.343055
C34	O35	1.195070
O36	H37	0.967785

Total SCF energy

	Value	Units
Total Energy	-1406.25237779	Eh
Nuclear Repulsion	1923.40280372	Eh
Electronic Energy	-3329.65518151	Eh
One Electron Energy	-5730.04340994	Eh
Two Electron Energy	2400.38822842	Eh
Potential Energy	-2806.92056499	Eh
Kinetic Energy	1400.66818719	Eh
Virial Ratio	2.00398680
Dispersion correction	-0.083832198	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84618	1.50759	0.66140
y	-4.73882	3.57175	-1.16707
z	0.06245	-0.30036	-0.23791
μ [Debye]			3.46293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25237779	Eh
Final Single Point Energy	-1406.3445919
Nuclear Repulsion	1923.40280372	Eh
Zero point vibrational energy	0.31136875	Eh
Dispersion correction	-0.083832198	Eh


Total enthalpy	-1406.00755882	Eh
Final Gibbs free energy	-1406.07188092	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License