/GSH GSH-H_cc_027_OptFreq

Title:	/GSH GSH-H_cc_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303478
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_cc_027_OptFreq
N	-2.064949	-0.680340	-1.785203
H	-2.907104	-0.487936	-2.303548
C	-0.809080	-0.613932	-2.479336
H	-0.097459	-1.337397	-2.083967
C	-0.181528	0.772031	-2.470414
O	-0.770812	1.799919	-2.312746
C	-2.270735	-0.846944	-0.449610
C	-1.028021	-1.004433	0.451606
O	-3.389547	-0.900915	0.015033
N	-0.155612	0.149874	0.314362
H	-0.492929	-1.889162	0.095897
C	-1.445298	-1.245006	1.905310
H	-0.583279	1.047737	0.500988
H	-2.167833	-2.056685	1.955899
H	-0.564712	-1.537462	2.480711
O	1.150775	0.698861	-2.695647
H	1.482275	1.607463	-2.682740
H	-0.969360	-0.889194	-3.524560
S	-2.101370	0.218194	2.738626
H	-3.288685	0.208860	2.124256
C	1.197087	0.171774	0.364941
O	1.829103	1.210136	0.445367
C	1.929874	-1.165432	0.272489
H	1.692069	-1.777616	1.147169
H	1.596097	-1.721437	-0.603045
C	3.425645	-0.884094	0.197533
H	3.707760	-0.276601	1.061572
H	3.637583	-0.280973	-0.689553
C	4.279347	-2.151179	0.178452
H	4.054940	-2.799958	1.025726
N	5.731437	-1.739117	0.310027
H	6.009941	-1.184296	-0.502616
H	5.861925	-1.171358	1.149028
C	4.089043	-2.951283	-1.104814
O	3.117150	-3.605184	-1.320404
O	5.126598	-2.785899	-1.946758
H	4.953814	-3.274214	-2.765483
H	6.359578	-2.542906	0.354757

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	1.436467
N1	C7	1.361585
N1	H2	1.007435
C3	C5	1.521445
C3	H18	1.092681
C3	H4	1.089093
C5	O16	1.353187
C5	O6	1.195269
C7	C8	1.543156
C7	O9	1.212661
C8	C12	1.531421
C8	N10	1.453395
C8	H11	1.093434
N10	C21	1.353821
N10	H13	1.011873
C12	S19	1.807153
C12	H15	1.091810
C12	H14	1.087860
O16	H17	0.967273
S19	H20	1.336882
C21	C23	1.527627
C21	O22	1.218240
C23	C26	1.523844
C23	H24	1.093794
C23	H25	1.089545
C26	C29	1.527965
C26	H28	1.093432
C26	H27	1.093252
C29	C34	1.524190
C29	N31	1.515148
C29	H30	1.090480
N31	H32	1.022634
N31	H33	1.021421
N31	H38	1.021097
C34	O36	1.346381
C34	O35	1.191067
O36	H37	0.968822

Total SCF energy

	Value	Units
Total Energy	-1406.20053012	Eh
Nuclear Repulsion	1793.58977920	Eh
Electronic Energy	-3199.79030932	Eh
One Electron Energy	-5473.22473751	Eh
Two Electron Energy	2273.43442819	Eh
Potential Energy	-2806.80195448	Eh
Kinetic Energy	1400.60142436	Eh
Virial Ratio	2.00399764
Dispersion correction	-0.080021086	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.86520	-5.42536	8.43985
y	-6.97437	3.79251	-3.18186
z	1.93550	-2.42478	-0.48928
μ [Debye]			22.96001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20053012	Eh
Final Single Point Energy	-1406.28537106
Nuclear Repulsion	1793.5897792	Eh
Zero point vibrational energy	0.30978951	Eh
Dispersion correction	-0.080021086	Eh


Total enthalpy	-1405.94826672	Eh
Final Gibbs free energy	-1406.01574849	Eh

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