/GSH GSH-H_tt_037_OptFreq

Title:	/GSH GSH-H_tt_037_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302441
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_037_OptFreq
N	0.319535	2.543605	1.632084
H	1.131548	2.351121	1.056279
C	0.458447	3.286251	2.870236
H	1.405799	3.818698	2.857490
C	0.455748	2.332793	4.063397
O	1.482987	1.981953	4.614093
C	-0.846736	1.969952	1.292261
C	-0.815207	1.215889	-0.047317
O	-1.854102	2.047652	1.990559
N	-0.014778	0.003729	0.054687
H	-0.335342	1.870719	-0.779475
C	-2.221275	0.869777	-0.537774
H	-0.545450	-0.840890	0.219167
H	-2.864789	1.741604	-0.444500
H	-2.172356	0.596111	-1.591969
O	-0.713864	1.878830	4.452629
H	-1.391363	2.104246	3.780320
H	-0.358090	4.005020	2.963153
S	-2.988480	-0.546032	0.288478
H	-3.134560	0.039434	1.482116
C	1.327729	-0.016630	0.047677
O	2.024377	0.991644	0.020460
C	1.973038	-1.397944	0.012178
H	1.282734	-2.152384	0.400334
H	2.113268	-1.634333	-1.045443
C	3.345765	-1.420584	0.690906
H	3.859162	-0.485276	0.463018
H	3.957390	-2.228454	0.280242
C	3.325573	-1.572992	2.213034
H	4.337904	-1.587846	2.611883
N	2.639726	-2.864894	2.595767
H	1.649420	-2.596500	2.747424
H	2.719166	-3.580978	1.875764
C	2.475408	-0.506031	2.914034
O	1.298360	-0.741451	3.105080
O	3.142236	0.558937	3.232831
H	2.562054	1.201233	3.749551
H	2.997376	-3.241279	3.473289

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	1.450462
N1	C7	1.343408
N1	H2	1.013887
C3	C5	1.527325
C3	H18	1.091785
C3	H4	1.086802
C5	O16	1.313612
C5	O6	1.217200
C7	C8	1.537555
C7	O9	1.228187
C8	C12	1.528846
C8	N10	1.456167
C8	H11	1.093219
N10	C21	1.342680
N10	H13	1.010964
C12	S19	1.809920
C12	H15	1.090235
C12	H14	1.087609
O16	H17	0.980723
S19	H20	1.337491
C21	C23	1.525029
C21	O22	1.225837
C23	C26	1.531523
C23	H24	1.093784
C23	H25	1.092752
C26	C29	1.529872
C26	H28	1.093336
C26	H27	1.091014
C29	C34	1.533815
C29	N31	1.511913
C29	H30	1.088171
N31	H32	1.037179
N31	H38	1.019620
N31	H33	1.018573
C34	O36	1.296321
C34	O35	1.215468
O36	H37	1.008045

Total SCF energy

	Value	Units
Total Energy	-1406.23678153	Eh
Nuclear Repulsion	1953.48361524	Eh
Electronic Energy	-3359.72039678	Eh
One Electron Energy	-5790.85853435	Eh
Two Electron Energy	2431.13813757	Eh
Potential Energy	-2806.87397811	Eh
Kinetic Energy	1400.63719657	Eh
Virial Ratio	2.00399788
Dispersion correction	-0.082956087	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.38033	-4.44753	2.93280
y	-8.28458	4.44034	-3.84424
z	-6.52696	5.90019	-0.62678
μ [Debye]			12.39301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23678153	Eh
Final Single Point Energy	-1406.32701171
Nuclear Repulsion	1953.48361524	Eh
Zero point vibrational energy	0.31164022	Eh
Dispersion correction	-0.082956087	Eh


Total enthalpy	-1405.99240375	Eh
Final Gibbs free energy	-1406.0561437	Eh

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