/GSH GSH-H_tt_121_OptFreq

Title:	/GSH GSH-H_tt_121_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302359
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_121_OptFreq
N	-0.999854	3.458222	-1.621931
H	-1.751039	3.671230	-0.980835
C	-0.907037	4.322221	-2.776961
H	0.060764	4.826399	-2.824067
C	-2.005124	5.358322	-2.671124
O	-2.786264	5.410980	-1.757213
C	-0.178819	2.419191	-1.435794
C	-0.420211	1.641623	-0.127094
O	0.702066	2.123042	-2.233475
N	0.124362	0.297428	-0.219191
H	-1.497543	1.509800	-0.006149
C	0.075641	2.460765	1.075429
H	-0.504792	-0.407109	-0.564429
H	1.120004	2.733121	0.960914
H	-0.506518	3.381526	1.116874
O	-1.991793	6.192945	-3.709833
H	-2.708959	6.831877	-3.596278
H	-1.025929	3.760994	-3.706444
S	-0.180093	1.642005	2.661795
H	0.942800	0.916969	2.641589
C	1.387931	-0.084650	-0.021712
O	2.275862	0.692460	0.360794
C	1.663126	-1.557867	-0.268768
H	1.418251	-2.088826	0.655270
H	0.986370	-1.922273	-1.039600
C	3.111662	-1.898224	-0.659047
H	3.100106	-2.881256	-1.127761
H	3.732497	-1.996989	0.235174
C	3.819336	-0.925473	-1.618769
H	4.571902	-1.453325	-2.206036
N	4.520167	0.137980	-0.821639
H	3.772355	0.504075	-0.162125
H	5.308379	-0.239690	-0.302003
C	2.833729	-0.255454	-2.579897
O	1.944817	-0.871562	-3.091650
O	3.073465	1.046418	-2.716195
H	2.231244	1.506281	-2.924125
H	4.829400	0.900965	-1.422145

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	1.445408
N1	C7	1.337285
N1	H2	1.010275
C3	C5	1.513440
C3	H4	1.092270
C3	H18	1.092268
C5	O16	1.332550
C5	O6	1.203406
C7	C8	1.541291
C7	O9	1.224728
C8	C12	1.537181
C8	N10	1.453238
C8	H11	1.092085
N10	C21	1.334761
N10	H13	1.005682
C12	S19	1.803420
C12	H15	1.090150
C12	H14	1.085350
O16	H17	0.967190
S19	H20	1.336778
C21	C23	1.518926
C21	O22	1.240416
C23	C26	1.538316
C23	H24	1.093493
C23	H25	1.088564
C26	C29	1.538868
C26	H28	1.093079
C26	H27	1.089118
C29	C34	1.531050
C29	N31	1.502502
C29	H30	1.090810
N31	H32	1.062171
N31	H38	1.019009
N31	H33	1.016826
C34	O36	1.330760
C34	O35	1.196514
O36	H37	0.981858

Total SCF energy

	Value	Units
Total Energy	-1406.24555123	Eh
Nuclear Repulsion	1880.02547607	Eh
Electronic Energy	-3286.27102730	Eh
One Electron Energy	-5644.32290271	Eh
Two Electron Energy	2358.05187541	Eh
Potential Energy	-2806.89796395	Eh
Kinetic Energy	1400.65241272	Eh
Virial Ratio	2.00399324
Dispersion correction	-0.080275954	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.80579	-6.70997	3.09582
y	-8.87929	7.21461	-1.66468
z	2.50453	-2.55482	-0.05029
μ [Debye]			8.93535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24555123	Eh
Final Single Point Energy	-1406.33239931
Nuclear Repulsion	1880.02547607	Eh
Zero point vibrational energy	0.31020816	Eh
Dispersion correction	-0.080275954	Eh


Total enthalpy	-1405.99825588	Eh
Final Gibbs free energy	-1406.06358753	Eh

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