/GSH GSH-H_tc_048_OptFreq

Title:	/GSH GSH-H_tc_048_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302794
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_048_OptFreq
N	-1.507708	1.500201	-3.038727
H	-1.404864	1.332049	-4.031909
C	-2.732300	2.170493	-2.678408
H	-3.239675	1.675855	-1.845554
C	-3.661298	2.156881	-3.891750
O	-3.344203	1.689464	-4.945462
C	-0.634474	0.843487	-2.243864
C	-0.810438	0.976035	-0.713503
O	0.266136	0.165712	-2.715788
N	0.008267	-0.037655	-0.074169
H	-1.844689	0.737339	-0.454072
C	-0.529025	2.406980	-0.235252
H	-0.388719	-0.960954	-0.099749
H	0.458874	2.729425	-0.547235
H	-1.260094	3.080131	-0.679812
O	-4.861747	2.723065	-3.707704
H	-4.968168	3.063693	-2.813689
H	-2.569364	3.217361	-2.399127
S	-0.710618	2.614156	1.545906
H	0.448042	2.035863	1.878482
C	1.368600	0.007844	-0.109352
O	2.021720	1.031052	-0.167066
C	2.080141	-1.342062	-0.118066
H	2.772923	-1.376586	0.724995
H	1.393197	-2.183143	-0.034864
C	2.845778	-1.370617	-1.443291
H	3.496430	-0.490730	-1.456905
H	2.137892	-1.262686	-2.271552
C	3.704142	-2.616024	-1.647035
H	4.387397	-2.777073	-0.812324
N	4.553628	-2.385793	-2.880515
H	3.948860	-2.256436	-3.695073
H	5.119475	-1.543863	-2.763409
C	2.863588	-3.872521	-1.834154
O	2.280736	-4.400756	-0.940027
O	2.847364	-4.268386	-3.122057
H	2.271256	-5.042226	-3.207888
H	5.168534	-3.175129	-3.082519

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	1.441786
N1	C7	1.351154
N1	H2	1.012552
C3	C5	1.528209
C3	H18	1.095664
C3	H4	1.093500
C5	O16	1.339968
C5	O6	1.195549
C7	C8	1.546136
C7	O9	1.221961
C8	C12	1.534771
C8	N10	1.451411
C8	H11	1.092683
N10	C21	1.361548
N10	H13	1.005352
C12	S19	1.802338
C12	H15	1.088682
C12	H14	1.085011
O16	H17	0.962609
S19	H20	1.336983
C21	C23	1.525979
C21	O22	1.215258
C23	C26	1.530763
C23	H24	1.091737
C23	H25	1.089143
C26	C29	1.526217
C26	H28	1.094883
C26	H27	1.094411
C29	C34	1.523263
C29	N31	1.515291
C29	H30	1.090650
N31	H32	1.022733
N31	H33	1.021148
N31	H38	1.020768
C34	O36	1.347467
C34	O35	1.190887
O36	H37	0.968553

Total SCF energy

	Value	Units
Total Energy	-1406.19967129	Eh
Nuclear Repulsion	1754.88181144	Eh
Electronic Energy	-3161.08148273	Eh
One Electron Energy	-5395.65514524	Eh
Two Electron Energy	2234.57366251	Eh
Potential Energy	-2806.80711075	Eh
Kinetic Energy	1400.60743946	Eh
Virial Ratio	2.00399272
Dispersion correction	-0.076661374	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.71002	-5.78524	4.92478
y	-3.73174	-0.08797	-3.81971
z	0.81302	-2.07803	-1.26501
μ [Debye]			16.16470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19967129	Eh
Final Single Point Energy	-1406.28070965
Nuclear Repulsion	1754.88181144	Eh
Zero point vibrational energy	0.30990715	Eh
Dispersion correction	-0.076661374	Eh


Total enthalpy	-1405.94550501	Eh
Final Gibbs free energy	-1406.01340686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License