/GSH GSH-H_tc_014_OptFreq

Title:	/GSH GSH-H_tc_014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302827
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_014_OptFreq
N	-2.753935	0.310557	1.114292
H	-3.371286	0.427509	1.904707
C	-3.073702	-0.767377	0.200934
H	-4.134970	-0.744223	-0.046022
C	-2.784340	-2.119444	0.837519
O	-3.580434	-2.803790	1.403347
C	-1.767534	1.256681	1.073207
C	-0.740482	1.262133	-0.071466
O	-1.694023	2.110449	1.929540
N	0.039143	0.029002	-0.099278
H	-0.046150	2.047351	0.216245
C	-1.345663	1.649683	-1.427369
H	-0.420095	-0.867311	-0.035598
H	-2.104952	0.946002	-1.765423
H	-1.837407	2.616311	-1.317595
O	-1.470068	-2.464629	0.714847
H	-1.357546	-3.313697	1.164288
H	-2.509296	-0.674193	-0.722874
S	-0.138859	1.707690	-2.769117
H	0.576420	2.734298	-2.295092
C	1.368203	0.031371	-0.118999
O	2.042389	1.078126	-0.123778
C	2.068690	-1.313518	-0.131591
H	1.357951	-2.123079	-0.295886
H	2.726933	-1.300720	-1.004230
C	2.871382	-1.624947	1.147372
H	3.541265	-2.461812	0.938660
H	2.204763	-1.964906	1.939379
C	3.677499	-0.464018	1.736017
H	3.005552	0.238186	2.235990
N	4.347751	0.344512	0.672107
H	4.919474	-0.227945	0.054480
H	3.509053	0.790984	0.140175
C	4.661113	-0.951535	2.794176
O	4.444148	-1.881261	3.509231
O	5.763464	-0.181994	2.832049
H	6.336766	-0.492995	3.547585
H	4.950212	1.056297	1.082128

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	1.448591
N1	C7	1.367416
N1	H2	1.009731
C3	C5	1.522188
C3	H4	1.089868
C3	H18	1.086581
C5	O16	1.364372
C5	O6	1.192584
C7	C8	1.537902
C7	O9	1.211458
C8	C12	1.534572
C8	N10	1.459178
C8	H11	1.086942
N10	C21	1.329208
N10	H13	1.009124
C12	S19	1.805555
C12	H15	1.090061
C12	H14	1.089021
O16	H17	0.967251
S19	H20	1.338001
C21	C23	1.516432
C21	O22	1.245089
C23	C26	1.541768
C23	H25	1.093136
C23	H24	1.089739
C26	C29	1.531040
C26	H27	1.092084
C26	H28	1.089600
C29	C34	1.524752
C29	N31	1.494946
C29	H30	1.092967
N31	H33	1.088900
N31	H38	1.018683
N31	H32	1.017859
C34	O36	1.344918
C34	O35	1.192798
O36	H37	0.968188

Total SCF energy

	Value	Units
Total Energy	-1406.22319509	Eh
Nuclear Repulsion	1800.34680643	Eh
Electronic Energy	-3206.57000153	Eh
One Electron Energy	-5484.26668194	Eh
Two Electron Energy	2277.69668041	Eh
Potential Energy	-2806.84118868	Eh
Kinetic Energy	1400.61799358	Eh
Virial Ratio	2.00400195
Dispersion correction	-0.077992205	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.28592	-2.34534	3.94058
y	-0.91514	0.11598	-0.79916
z	-4.13382	3.65964	-0.47418
μ [Debye]			10.29088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22319509	Eh
Final Single Point Energy	-1406.30588017
Nuclear Repulsion	1800.34680643	Eh
Zero point vibrational energy	0.3098829	Eh
Dispersion correction	-0.077992205	Eh


Total enthalpy	-1405.97243946	Eh
Final Gibbs free energy	-1406.03945144	Eh

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