/GSH GSH-H_tc_254_OptFreq

Title:	/GSH GSH-H_tc_254_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302596
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_254_OptFreq
N	-2.984588	0.242013	0.089098
H	-3.876255	-0.005821	0.493238
C	-2.855956	0.139907	-1.337902
H	-3.444186	0.900352	-1.868833
C	-3.343127	-1.199765	-1.844920
O	-4.146747	-1.899599	-1.314689
C	-2.111884	0.835417	0.960914
C	-0.708684	1.211090	0.453149
O	-2.404848	1.030708	2.116959
N	-0.015333	-0.013134	0.041529
H	-0.205678	1.599350	1.337327
C	-0.731836	2.361154	-0.594502
H	-0.474656	-0.879034	0.283359
H	-1.755540	2.692030	-0.773441
H	-0.196742	3.215336	-0.189419
O	-2.778474	-1.499987	-3.057365
H	-3.228182	-2.292302	-3.384584
H	-1.823858	0.287154	-1.635342
S	-0.043147	2.045458	-2.237445
H	1.244651	2.161896	-1.893367
C	1.358788	-0.025641	0.022934
O	2.009649	0.997072	0.015110
C	2.017577	-1.393358	-0.079618
H	2.988001	-1.289562	0.403674
H	1.454338	-2.144595	0.479631
C	2.260735	-1.859955	-1.523620
H	2.945928	-2.707543	-1.499159
H	2.758989	-1.072615	-2.095808
C	1.018516	-2.335462	-2.293764
H	1.328146	-2.918690	-3.161603
N	0.185618	-1.197248	-2.802988
H	0.153189	-0.389936	-2.150968
H	0.560220	-0.836973	-3.678830
C	0.126361	-3.200553	-1.417089
O	-0.947549	-2.838911	-1.010866
O	0.705241	-4.360699	-1.148085
H	0.129619	-4.883849	-0.570077
H	-0.797843	-1.473435	-2.955950

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	1.436419
N1	C7	1.368870
N1	H2	1.009862
C3	C5	1.512985
C3	H4	1.098262
C3	H18	1.084149
C5	O16	1.370762
C5	O6	1.190259
C7	C8	1.538807
C7	O9	1.208473
C8	C12	1.555878
C8	N10	1.465910
C8	H11	1.088821
N10	C21	1.374304
N10	H13	1.009575
C12	S19	1.809204
C12	H14	1.090627
C12	H15	1.086299
O16	H17	0.968025
S19	H20	1.338048
C21	C23	1.521568
C21	O22	1.212280
C23	C26	1.536874
C23	H25	1.092865
C23	H24	1.089067
C26	C29	1.536990
C26	H28	1.093417
C26	H27	1.090180
C29	C34	1.520816
C29	N31	1.499520
C29	H30	1.090491
N31	H32	1.038236
N31	H38	1.032895
N31	H33	1.018442
C34	O36	1.324162
C34	O35	1.203779
O36	H37	0.969082

Total SCF energy

	Value	Units
Total Energy	-1406.20870423	Eh
Nuclear Repulsion	1965.90194298	Eh
Electronic Energy	-3372.11064722	Eh
One Electron Energy	-5813.48366350	Eh
Two Electron Energy	2441.37301628	Eh
Potential Energy	-2806.84882733	Eh
Kinetic Energy	1400.64012310	Eh
Virial Ratio	2.00397574
Dispersion correction	-0.087030620	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.76083	-7.11200	1.64883
y	-0.75635	-1.53169	-2.28804
z	-5.25794	2.08077	-3.17717
μ [Debye]			10.79836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20870423	Eh
Final Single Point Energy	-1406.30128932
Nuclear Repulsion	1965.90194298	Eh
Zero point vibrational energy	0.31085509	Eh
Dispersion correction	-0.087030620	Eh


Total enthalpy	-1405.96606818	Eh
Final Gibbs free energy	-1406.03143158	Eh

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