/GSH GSH-H_cc_065_OptFreq

Title:	/GSH GSH-H_cc_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303440
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_065_OptFreq
N	-1.803743	-0.422890	-2.116950
H	-2.476200	-0.728689	-2.804225
C	-1.306478	0.932033	-2.271586
H	-0.240159	1.003434	-2.078403
C	-2.020982	1.940281	-1.380682
O	-1.514290	2.464710	-0.417282
C	-1.738607	-1.309247	-1.081004
C	-0.873193	-1.096036	0.176949
O	-2.356593	-2.352499	-1.127025
N	0.014390	0.054748	0.197483
H	-0.263715	-1.997125	0.223215
C	-1.785575	-1.131204	1.408976
H	-0.402322	0.982016	0.279734
H	-2.327366	-2.074805	1.388746
H	-1.186438	-1.098976	2.318177
O	-3.267186	2.166771	-1.782739
H	-3.693852	2.764797	-1.153530
H	-1.478060	1.217450	-3.309217
S	-3.054272	0.153963	1.451529
H	-2.277799	1.158216	1.873432
C	1.335630	0.055969	0.042087
O	1.954154	1.138558	0.054828
C	2.064838	-1.263255	-0.151241
H	2.025876	-1.822440	0.789149
H	1.515997	-1.863726	-0.878703
C	3.510577	-1.147575	-0.645464
H	3.556989	-0.531975	-1.548115
H	3.834955	-2.148431	-0.932499
C	4.541107	-0.624353	0.365897
H	4.388805	-1.086443	1.342122
N	4.442291	0.855684	0.509755
H	5.080936	1.282192	-0.168330
H	3.403222	1.122852	0.313452
C	5.957791	-0.921440	-0.119415
O	6.679816	-0.064184	-0.553408
O	6.251333	-2.211616	-0.022388
H	7.145025	-2.361763	-0.364225
H	4.730041	1.173521	1.431943

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	1.451551
N1	C7	1.364938
N1	H2	1.008989
C3	C5	1.523414
C3	H18	1.089762
C3	H4	1.086027
C5	O16	1.328899
C5	O6	1.208264
C7	C8	1.541702
C7	O9	1.213425
C8	C12	1.533482
C8	N10	1.453454
C8	H11	1.088837
N10	C21	1.330348
N10	H13	1.019922
C12	S19	1.806393
C12	H15	1.089335
C12	H14	1.088269
O16	H17	0.967255
S19	H20	1.337698
C21	C23	1.519695
C21	O22	1.246889
C23	C26	1.532253
C23	H24	1.094778
C23	H25	1.091326
C26	C29	1.535775
C26	H27	1.093570
C26	H28	1.090561
C29	C34	1.526690
C29	N31	1.490292
C29	H30	1.090751
N31	H33	1.090678
N31	H32	1.024488
N31	H38	1.016981
C34	O36	1.326701
C34	O35	1.201898
O36	H37	0.968546

Total SCF energy

	Value	Units
Total Energy	-1406.23345628	Eh
Nuclear Repulsion	1802.65137755	Eh
Electronic Energy	-3208.88483382	Eh
One Electron Energy	-5489.63641663	Eh
Two Electron Energy	2280.75158281	Eh
Potential Energy	-2806.86237619	Eh
Kinetic Energy	1400.62891991	Eh
Virial Ratio	2.00400144
Dispersion correction	-0.079795518	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.17474	-4.86084	4.31390
y	-3.04298	3.11098	0.06800
z	1.32918	-0.86872	0.46046
μ [Debye]			11.02870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23345628	Eh
Final Single Point Energy	-1406.31750594
Nuclear Repulsion	1802.65137755	Eh
Zero point vibrational energy	0.31023288	Eh
Dispersion correction	-0.079795518	Eh


Total enthalpy	-1405.98385124	Eh
Final Gibbs free energy	-1406.04998957	Eh

Report data

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