/GSH GSH-H_tc_063_OptFreq

Title:	/GSH GSH-H_tc_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302779
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_063_OptFreq
N	-0.560192	1.841034	2.242167
H	-0.554544	2.666505	2.827337
C	-1.177211	0.690970	2.866122
H	-2.263115	0.774894	2.955657
C	-0.605389	0.487352	4.249300
O	0.483130	0.877071	4.622420
C	-0.729315	2.231279	0.928597
C	-0.715670	1.221852	-0.232292
O	-0.819479	3.402301	0.642364
N	0.003430	-0.018820	0.000739
H	-0.172377	1.784432	-0.993921
C	-2.112145	0.963306	-0.794900
H	-0.502278	-0.886355	-0.080766
H	-2.624860	1.919371	-0.880008
H	-2.017177	0.522835	-1.786552
O	-1.435808	-0.176329	5.039065
H	-1.011688	-0.299467	5.899942
H	-0.965639	-0.220410	2.305342
S	-3.057182	-0.174787	0.263853
H	-4.021012	-0.450562	-0.619508
C	1.359516	-0.001586	0.018514
O	1.997402	1.030671	0.042876
C	2.064729	-1.359573	-0.045354
H	1.434198	-2.145064	0.381044
H	2.176663	-1.589695	-1.107417
C	3.453566	-1.274582	0.595788
H	3.810812	-0.250230	0.476976
H	4.170196	-1.924245	0.085880
C	3.488130	-1.606895	2.088434
H	4.452179	-1.348923	2.522688
N	3.245193	-3.084642	2.298760
H	2.238294	-3.144602	2.549268
H	3.447208	-3.632308	1.464308
C	2.341758	-0.942090	2.858547
O	1.346336	-1.602112	3.106597
O	2.561158	0.299074	3.143013
H	1.776021	0.691577	3.627891
H	3.787772	-3.459418	3.075610

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	1.446610
N1	C7	1.380710
N1	H2	1.011859
C3	C5	1.510504
C3	H4	1.092816
C3	H18	1.090803
C5	O16	1.324310
C5	O6	1.214896
C7	C8	1.538438
C7	O9	1.208864
C8	C12	1.527585
C8	N10	1.452816
C8	H11	1.091669
N10	C21	1.356312
N10	H13	1.007472
C12	S19	1.819150
C12	H15	1.089223
C12	H14	1.088200
O16	H17	0.967548
S19	H20	1.336169
C21	C23	1.531513
C21	O22	1.213691
C23	C26	1.532043
C23	H24	1.093792
C23	H25	1.092457
C26	C29	1.529581
C26	H28	1.093447
C26	H27	1.091347
C29	C34	1.532713
C29	N31	1.512280
C29	H30	1.088355
N31	H32	1.039324
N31	H38	1.018992
N31	H33	1.018361
C34	O36	1.292109
C34	O35	1.219845
O36	H37	1.002799

Total SCF energy

	Value	Units
Total Energy	-1406.21616069	Eh
Nuclear Repulsion	1922.05776008	Eh
Electronic Energy	-3328.27392078	Eh
One Electron Energy	-5728.73349700	Eh
Two Electron Energy	2400.45957623	Eh
Potential Energy	-2806.84693758	Eh
Kinetic Energy	1400.63077688	Eh
Virial Ratio	2.00398776
Dispersion correction	-0.082386579	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59564	-3.76757	2.82806
y	-12.00944	6.30206	-5.70737
z	-6.55181	7.19602	0.64421
μ [Debye]			16.27288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21616069	Eh
Final Single Point Energy	-1406.30357371
Nuclear Repulsion	1922.05776008	Eh
Zero point vibrational energy	0.31020736	Eh
Dispersion correction	-0.082386579	Eh


Total enthalpy	-1405.96951205	Eh
Final Gibbs free energy	-1406.03525312	Eh

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