/GSH GSH-H_ct_060_OptFreq

Title:	/GSH GSH-H_ct_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303073
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_ct_060_OptFreq
N	-0.877022	-1.036385	-2.475530
H	-0.505023	-0.103148	-2.377062
C	-1.025375	-1.575623	-3.822140
H	-1.918233	-2.201212	-3.868977
C	0.212686	-2.394260	-4.174896
O	1.064488	-2.010759	-4.953654
C	-1.010579	-1.811382	-1.382885
C	-0.889199	-1.120915	-0.019644
O	-1.227221	-3.019964	-1.456347
N	0.001043	0.025269	-0.042341
H	-0.529954	-1.882664	0.673996
C	-2.290391	-0.697861	0.425823
H	-0.402063	0.939091	0.111348
H	-2.698900	0.031828	-0.276166
H	-2.928458	-1.580064	0.430513
O	0.386747	-3.509398	-3.484206
H	-0.324902	-3.600221	-2.798894
H	-1.112972	-0.752761	-4.525522
S	-2.176041	0.016027	2.089336
H	-3.485291	0.242911	2.238286
C	1.367302	0.015802	-0.047028
O	2.011656	1.044316	-0.064467
C	2.091480	-1.326644	-0.054038
H	2.518538	-1.449476	0.943435
H	1.429018	-2.175477	-0.228552
C	3.217302	-1.325433	-1.092830
H	3.760418	-2.271747	-1.019544
H	3.919323	-0.515960	-0.895361
C	2.609226	-1.202159	-2.494567
H	1.633778	-1.669100	-2.483442
N	3.382682	-1.938235	-3.554419
H	4.192441	-1.398828	-3.864181
H	3.699449	-2.843851	-3.210125
C	2.426239	0.238595	-2.972314
O	1.372563	0.800710	-3.037038
O	3.604487	0.764285	-3.325088
H	3.479274	1.688120	-3.586888
H	2.722554	-2.104066	-4.350697

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	1.458131
N1	C7	1.346228
N1	H2	1.009461
C3	C5	1.525581
C3	H4	1.091215
C3	H18	1.086058
C5	O16	1.323209
C5	O6	1.216184
C7	C8	1.532940
C7	O9	1.230041
C8	C12	1.529952
C8	N10	1.451476
C8	H11	1.091080
N10	C21	1.366300
N10	H13	1.010537
C12	S19	1.813832
C12	H14	1.091840
C12	H15	1.088776
O16	H17	0.992142
S19	H20	1.337086
C21	C23	1.525334
C21	O22	1.213811
C23	C26	1.531850
C23	H24	1.091979
C23	H25	1.090793
C26	C29	1.532912
C26	H27	1.093552
C26	H28	1.089529
C29	C34	1.528888
C29	N31	1.504436
C29	H30	1.081507
N31	H38	1.047534
N31	H32	1.021089
N31	H33	1.019323
C34	O36	1.337560
C34	O35	1.195991
O36	H37	0.968343

Total SCF energy

	Value	Units
Total Energy	-1406.22581026	Eh
Nuclear Repulsion	1957.68446518	Eh
Electronic Energy	-3363.91027544	Eh
One Electron Energy	-5797.81644550	Eh
Two Electron Energy	2433.90617006	Eh
Potential Energy	-2806.86609586	Eh
Kinetic Energy	1400.64028560	Eh
Virial Ratio	2.00398784
Dispersion correction	-0.086095450	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.17963	-1.21772	1.96191
y	-4.34622	3.42387	-0.92235
z	-0.31999	-1.50947	-1.82946
μ [Debye]			7.21027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22581026	Eh
Final Single Point Energy	-1406.31790298
Nuclear Repulsion	1957.68446518	Eh
Zero point vibrational energy	0.31161658	Eh
Dispersion correction	-0.086095450	Eh


Total enthalpy	-1405.9828462	Eh
Final Gibbs free energy	-1406.04728088	Eh

Report data

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