/GSH GSH-H_cc_334_OptFreq

Title:	/GSH GSH-H_cc_334_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303176
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_cc_334_OptFreq
N	-2.029745	-2.331383	-1.995115
H	-2.369580	-2.303707	-2.943969
C	-1.972101	-3.617448	-1.346221
H	-2.250504	-3.554969	-0.290939
C	-0.598747	-4.273219	-1.402704
O	0.438288	-3.682468	-1.568188
C	-1.481324	-1.164284	-1.578561
C	-0.943827	-1.110727	-0.139825
O	-1.460781	-0.173909	-2.287690
N	-0.025321	0.000427	-0.009614
H	-0.415617	-2.030339	0.093631
C	-2.110112	-0.930875	0.836493
H	-0.434958	0.921990	-0.087304
H	-2.572459	0.044126	0.672969
H	-2.865404	-1.694242	0.657674
O	-0.691871	-5.586336	-1.195324
H	0.196910	-5.967338	-1.192843
H	-2.700518	-4.281499	-1.809048
S	-1.462769	-1.073577	2.523156
H	-2.646809	-1.112170	3.143025
C	1.309462	0.012633	-0.026935
O	1.905430	1.103610	-0.043447
C	2.136455	-1.254286	-0.003957
H	2.828212	-1.109404	0.828491
H	1.551424	-2.141609	0.220339
C	2.925630	-1.531586	-1.306820
H	2.330703	-2.181526	-1.945374
H	3.822996	-2.095428	-1.042900
C	3.335658	-0.344770	-2.177792
H	4.008736	-0.702132	-2.960761
N	4.044524	0.729746	-1.414622
H	3.349844	1.015679	-0.647281
H	4.937207	0.424478	-1.037836
C	2.189252	0.387274	-2.888046
O	2.276381	1.546580	-3.188971
O	1.162330	-0.414316	-3.111893
H	0.382037	0.084902	-3.406222
H	4.170880	1.539985	-2.025352

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	1.441648
N1	C7	1.355139
N1	H2	1.008255
C3	C5	1.522934
C3	H4	1.093175
C3	H18	1.088928
C5	O16	1.332650
C5	O6	1.204912
C7	C8	1.536793
C7	O9	1.218248
C8	C12	1.531589
C8	N10	1.447505
C8	H11	1.085907
N10	C21	1.334951
N10	H13	1.011492
C12	S19	1.812250
C12	H14	1.091390
C12	H15	1.088656
O16	H17	0.967006
S19	H20	1.337041
C21	C23	1.513119
C21	O22	1.243254
C23	C26	1.548271
C23	H24	1.092011
C23	H25	1.086238
C26	C29	1.528152
C26	H28	1.092171
C26	H27	1.088169
C29	C34	1.534469
C29	N31	1.496497
C29	H30	1.092603
N31	H32	1.073848
N31	H38	1.022470
N31	H33	1.015893
C34	O36	1.321826
C34	O35	1.200890
O36	H37	0.971960

Total SCF energy

	Value	Units
Total Energy	-1406.23816863	Eh
Nuclear Repulsion	1930.19700782	Eh
Electronic Energy	-3336.43517645	Eh
One Electron Energy	-5744.53937135	Eh
Two Electron Energy	2408.10419489	Eh
Potential Energy	-2806.89652772	Eh
Kinetic Energy	1400.65835909	Eh
Virial Ratio	2.00398370
Dispersion correction	-0.082707316	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.78853	-2.62365	2.16488
y	-3.67021	2.30901	-1.36120
z	2.42732	-2.58466	-0.15734
μ [Debye]			6.51232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23816863	Eh
Final Single Point Energy	-1406.32664633
Nuclear Repulsion	1930.19700782	Eh
Zero point vibrational energy	0.31038084	Eh
Dispersion correction	-0.082707316	Eh


Total enthalpy	-1405.99231286	Eh
Final Gibbs free energy	-1406.05765789	Eh

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