/GSH GSH-H_tt_151_OptFreq

Title:	/GSH GSH-H_tt_151_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302329
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_151_OptFreq
N	0.309766	2.877464	1.542247
H	0.742812	3.137270	0.670889
C	0.976643	3.303780	2.767899
H	1.427355	4.279787	2.612627
C	2.077421	2.291748	3.086064
O	3.250212	2.499385	2.866002
C	-0.449309	1.764935	1.539418
C	-0.778249	1.158503	0.168481
O	-0.797198	1.194987	2.568112
N	0.010826	-0.068339	0.070549
H	-0.480865	1.832384	-0.637566
C	-2.265316	0.842151	0.081992
H	-0.482969	-0.945730	0.102505
H	-2.551817	0.234223	0.939534
H	-2.821330	1.778350	0.117135
O	1.674600	1.110109	3.538656
H	0.693005	1.059940	3.522748
H	0.248853	3.358855	3.577222
S	-2.595249	-0.038159	-1.470090
H	-3.862549	-0.358723	-1.190208
C	1.345856	-0.053153	0.029658
O	1.968872	1.018621	-0.041915
C	2.069083	-1.377222	0.122112
H	1.352123	-2.196022	0.183206
H	2.631416	-1.523744	-0.802460
C	2.999735	-1.451571	1.350082
H	3.185705	-2.503945	1.561271
H	2.507114	-1.031432	2.229770
C	4.382317	-0.811246	1.211620
H	4.959945	-1.041401	2.110671
N	4.326424	0.675951	1.096296
H	5.203699	1.046020	0.735417
H	3.526302	0.935229	0.461530
C	5.170651	-1.412279	0.048429
O	5.035141	-2.538532	-0.324627
O	6.053364	-0.535982	-0.462808
H	6.563312	-0.976567	-1.157396
H	4.107160	1.146507	1.992848

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	1.459004
N1	C7	1.346820
N1	H2	1.007121
C3	C5	1.528774
C3	H18	1.089823
C3	H4	1.086205
C5	O16	1.327921
C5	O6	1.211189
C7	C8	1.534741
C7	O9	1.226409
C8	C12	1.522802
C8	N10	1.461975
C8	H11	1.091909
N10	C21	1.335742
N10	H13	1.007308
C12	S19	1.814596
C12	H14	1.089513
C12	H15	1.089429
O16	H17	0.983005
S19	H20	1.336841
C21	C23	1.511544
C21	O22	1.241761
C23	C26	1.542579
C23	H25	1.092026
C23	H24	1.090045
C26	C29	1.529941
C26	H28	1.092265
C26	H27	1.089347
C29	C34	1.528308
C29	N31	1.492708
C29	H30	1.093123
N31	H33	1.053731
N31	H38	1.036004
N31	H32	1.018232
C34	O36	1.344783
C34	O35	1.194144
O36	H37	0.967789

Total SCF energy

	Value	Units
Total Energy	-1406.25543678	Eh
Nuclear Repulsion	1891.21085745	Eh
Electronic Energy	-3297.46629423	Eh
One Electron Energy	-5665.60135876	Eh
Two Electron Energy	2368.13506452	Eh
Potential Energy	-2806.91964024	Eh
Kinetic Energy	1400.66420346	Eh
Virial Ratio	2.00399184
Dispersion correction	-0.082007801	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24830	1.45311	1.20481
y	-0.52336	0.87014	0.34678
z	1.67139	-1.80404	-0.13264
μ [Debye]			3.20449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25543678	Eh
Final Single Point Energy	-1406.34336603
Nuclear Repulsion	1891.21085745	Eh
Zero point vibrational energy	0.31165687	Eh
Dispersion correction	-0.082007801	Eh


Total enthalpy	-1406.00813157	Eh
Final Gibbs free energy	-1406.07280747	Eh

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