/GSH GSH-H_cc_272_OptFreq

Title:	/GSH GSH-H_cc_272_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303235
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_272_OptFreq
N	-1.387601	-0.666149	-2.928239
H	-1.198856	-0.983040	-3.865745
C	-2.170145	0.537941	-2.781743
H	-1.819226	1.149631	-1.955334
C	-3.669917	0.337381	-2.613999
O	-4.370094	1.102898	-2.011639
C	-0.720017	-1.368202	-1.990132
C	-0.870623	-1.054290	-0.484198
O	0.056629	-2.259998	-2.316188
N	0.024579	0.032110	-0.109783
H	-0.527369	-1.969816	-0.005017
C	-2.282570	-0.798984	0.033329
H	-0.355775	0.965199	-0.053112
H	-2.647687	0.191548	-0.227520
H	-2.953811	-1.544211	-0.394131
O	-4.114854	-0.760358	-3.242286
H	-5.075237	-0.791395	-3.132968
H	-2.037730	1.142929	-3.681779
S	-2.241105	-0.955667	1.841181
H	-3.546456	-0.744076	2.038494
C	1.377970	-0.017724	-0.038660
O	2.057816	0.992633	0.035410
C	2.051635	-1.383788	-0.026884
H	2.288332	-1.598054	1.018022
H	1.414132	-2.178057	-0.402827
C	3.352911	-1.350600	-0.822071
H	3.862350	-2.310019	-0.685704
H	3.999395	-0.554750	-0.446146
C	3.110340	-1.150717	-2.321368
H	2.353910	-1.837246	-2.704149
N	4.414882	-1.434896	-3.042807
H	5.102147	-0.719808	-2.789550
H	4.777239	-2.351109	-2.776700
C	2.700310	0.277266	-2.685858
O	1.589319	0.603190	-2.969564
O	3.774620	1.084872	-2.665195
H	3.488166	2.002436	-2.777162
H	4.303371	-1.415190	-4.057412

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	1.443492
N1	C7	1.348552
N1	H2	1.007453
C3	C5	1.522392
C3	H18	1.092524
C3	H4	1.086398
C5	O16	1.340800
C5	O6	1.199626
C7	C8	1.545658
C7	O9	1.226699
C8	C12	1.525323
C8	N10	1.456653
C8	H11	1.088864
N10	C21	1.356174
N10	H13	1.009225
C12	S19	1.815103
C12	H15	1.090252
C12	H14	1.087431
O16	H17	0.967083
S19	H20	1.337028
C21	C23	1.523185
C21	O22	1.220040
C23	C26	1.525367
C23	H24	1.092595
C23	H25	1.085636
C26	C29	1.531889
C26	H27	1.094810
C26	H28	1.092080
C29	C34	1.529743
C29	N31	1.517584
C29	H30	1.090885
N31	H32	1.023632
N31	H38	1.020905
N31	H33	1.020569
C34	O36	1.344171
C34	O35	1.192064
O36	H37	0.967738

Total SCF energy

	Value	Units
Total Energy	-1406.20096685	Eh
Nuclear Repulsion	1885.95297070	Eh
Electronic Energy	-3292.15393755	Eh
One Electron Energy	-5657.24800201	Eh
Two Electron Energy	2365.09406446	Eh
Potential Energy	-2806.81840123	Eh
Kinetic Energy	1400.61743437	Eh
Virial Ratio	2.00398648
Dispersion correction	-0.081485393	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.73760	-5.67093	5.06667
y	-5.37447	3.84437	-1.53009
z	-1.92097	-1.11342	-3.03439
μ [Debye]			15.50702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20096685	Eh
Final Single Point Energy	-1406.28746646
Nuclear Repulsion	1885.9529707	Eh
Zero point vibrational energy	0.31042309	Eh
Dispersion correction	-0.081485393	Eh


Total enthalpy	-1405.95149737	Eh
Final Gibbs free energy	-1406.01850897	Eh

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