/GSH GSH-H_tc_055_OptFreq

Title:	/GSH GSH-H_tc_055_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302787
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_055_OptFreq
N	-2.829555	1.922500	1.045367
H	-3.690948	1.625278	1.479857
C	-2.613969	3.349991	0.900845
H	-2.790137	3.841477	1.858950
C	-3.553962	3.933049	-0.146867
O	-3.216481	4.300733	-1.239376
C	-2.076942	0.904915	0.568747
C	-0.776922	1.233538	-0.183490
O	-2.405617	-0.260319	0.702972
N	0.021915	0.022193	-0.126656
H	-0.214729	2.031811	0.299339
C	-1.118244	1.610828	-1.630343
H	-0.515563	-0.833413	-0.068019
H	-1.674719	0.789875	-2.084126
H	-1.734104	2.508062	-1.643984
O	-4.818078	3.949864	0.297413
H	-5.384767	4.292628	-0.407433
H	-1.594801	3.556174	0.588423
S	0.395821	1.922824	-2.586877
H	-0.227088	2.138232	-3.750512
C	1.345784	0.009988	-0.090992
O	2.000105	1.070513	-0.023999
C	1.996083	-1.356284	-0.164934
H	1.560508	-1.980266	0.619331
H	1.701036	-1.813617	-1.111440
C	3.519417	-1.393541	-0.017500
H	3.819588	-2.440986	-0.038248
H	3.819887	-1.003581	0.958679
C	4.346335	-0.676943	-1.093178
H	5.375490	-1.041212	-1.047109
N	4.376305	0.799987	-0.851800
H	3.373513	1.058470	-0.481345
H	5.064875	1.041177	-0.143976
C	3.869107	-0.987049	-2.509595
O	3.453760	-2.058515	-2.834053
O	4.019281	0.062925	-3.333281
H	3.726280	-0.190592	-4.220070
H	4.586205	1.310182	-1.708190

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	1.450894
N1	C7	1.352432
N1	H2	1.009515
C3	C5	1.523563
C3	H4	1.091127
C3	H18	1.085736
C5	O16	1.340021
C5	O6	1.201108
C7	C8	1.537500
C7	O9	1.218119
C8	C12	1.533699
C8	N10	1.452146
C8	H11	1.089231
N10	C21	1.324406
N10	H13	1.012118
C12	S19	1.817881
C12	H14	1.090664
C12	H15	1.088347
O16	H17	0.967177
S19	H20	1.337334
C21	C23	1.514944
C21	O22	1.247933
C23	C26	1.530905
C23	H24	1.092772
C23	H25	1.091824
C26	C29	1.534402
C26	H28	1.093287
C26	H27	1.089805
C29	C34	1.526483
C29	N31	1.496825
C29	H30	1.092691
N31	H32	1.099837
N31	H38	1.018705
N31	H33	1.016522
C34	O36	1.342928
C34	O35	1.194079
O36	H37	0.967737

Total SCF energy

	Value	Units
Total Energy	-1406.24051395	Eh
Nuclear Repulsion	1827.15210765	Eh
Electronic Energy	-3233.39262160	Eh
One Electron Energy	-5538.85156262	Eh
Two Electron Energy	2305.45894103	Eh
Potential Energy	-2806.88631965	Eh
Kinetic Energy	1400.64580570	Eh
Virial Ratio	2.00399438
Dispersion correction	-0.078565415	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.08260	-5.57137	3.51123
y	-2.89853	2.82098	-0.07756
z	3.41607	-2.94774	0.46833
μ [Debye]			9.00604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24051395	Eh
Final Single Point Energy	-1406.32543693
Nuclear Repulsion	1827.15210765	Eh
Zero point vibrational energy	0.30950355	Eh
Dispersion correction	-0.078565415	Eh


Total enthalpy	-1405.99099154	Eh
Final Gibbs free energy	-1406.05740156	Eh

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