/GSH GSH-H_tc_012_OptFreq

Title:	/GSH GSH-H_tc_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302829
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_012_OptFreq
N	-1.160923	1.320789	2.329179
H	-1.617347	1.911943	3.010242
C	-1.196671	-0.099763	2.625637
H	-1.756031	-0.257460	3.551173
C	0.185180	-0.679621	2.853311
O	0.401913	-1.878115	2.859292
C	-1.295462	1.899076	1.066126
C	-0.748230	1.219090	-0.196613
O	-1.796046	2.990771	0.961654
N	0.017138	0.005096	-0.004839
H	-0.070099	1.968217	-0.611848
C	-1.891403	0.995529	-1.186629
H	-0.459684	-0.870458	-0.152305
H	-2.424320	1.929340	-1.346559
H	-1.482966	0.667845	-2.142624
O	1.166342	0.176780	3.065640
H	0.833215	1.078815	2.906676
H	-1.696039	-0.686342	1.856468
S	-3.052695	-0.296721	-0.667580
H	-3.731936	0.443187	0.217762
C	1.377293	0.025057	0.089099
O	2.012627	1.054638	0.187927
C	2.041995	-1.344412	0.113788
H	1.350470	-2.075494	0.538162
H	2.223598	-1.649404	-0.920169
C	3.362890	-1.289234	0.888568
H	3.308622	-0.535300	1.676513
H	4.169245	-0.978246	0.226356
C	3.743553	-2.633112	1.510972
H	3.595531	-3.452530	0.806931
N	2.928365	-2.904008	2.742364
H	1.978870	-2.447758	2.751564
H	2.797355	-3.902508	2.894414
C	5.194415	-2.621594	1.984409
O	5.485379	-2.559137	3.150794
O	6.043895	-2.661599	0.970269
H	6.950351	-2.616599	1.308632
H	3.480884	-2.557316	3.537742

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	1.451597
N1	C7	1.395643
N1	H2	1.010758
C3	C5	1.515778
C3	H4	1.092872
C3	H18	1.088607
C5	O16	1.319540
C5	O6	1.217948
C7	C8	1.535042
C7	O9	1.205528
C8	C12	1.528710
C8	N10	1.447877
C8	H11	1.092462
N10	C21	1.363541
N10	H13	1.007820
C12	S19	1.813263
C12	H15	1.090011
C12	H14	1.087006
O16	H17	0.974633
S19	H20	1.338904
C21	C23	1.522460
C21	O22	1.213859
C23	C26	1.532349
C23	H25	1.093191
C23	H24	1.092145
C26	C29	1.529150
C26	H27	1.091888
C26	H28	1.088782
C29	C34	1.526197
C29	N31	1.501413
C29	H30	1.090427
N31	H32	1.053465
N31	H38	1.028639
N31	H33	1.018472
C34	O36	1.323517
C34	O35	1.203750
O36	H37	0.968595

Total SCF energy

	Value	Units
Total Energy	-1406.23552519	Eh
Nuclear Repulsion	1871.52954920	Eh
Electronic Energy	-3277.76507439	Eh
One Electron Energy	-5626.29494597	Eh
Two Electron Energy	2348.52987158	Eh
Potential Energy	-2806.88197479	Eh
Kinetic Energy	1400.64644960	Eh
Virial Ratio	2.00399035
Dispersion correction	-0.082895671	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.86884	0.75159	1.62044
y	-5.16280	1.99672	-3.16608
z	-1.06021	2.14471	1.08450
μ [Debye]			9.45126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23552519	Eh
Nuclear Repulsion	1871.5295492	Eh
Zero point vibrational energy	0.31099189	Eh
Dispersion correction	-0.082895671	Eh

Report data

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