/GSH GSH-H_tt_308_OptFreq

Title:	/GSH GSH-H_tt_308_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302180
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_tt_308_OptFreq
N	-0.181966	3.592403	-0.787440
H	-0.372397	3.929170	0.146781
C	0.279050	4.584678	-1.730403
H	1.352108	4.495648	-1.920162
C	0.002538	5.954682	-1.146222
O	-0.474285	6.134149	-0.058072
C	-0.194759	2.297387	-1.065673
C	-0.820476	1.359898	-0.020715
O	0.167058	1.850191	-2.164250
N	-0.087739	0.107300	0.015070
H	-1.794250	1.122098	-0.460985
C	-1.114625	1.941829	1.362699
H	-0.611265	-0.746871	-0.059877
H	-1.808200	2.777568	1.255874
H	-1.620644	1.169076	1.940572
O	0.366500	6.921976	-1.990101
H	0.180287	7.774600	-1.573194
H	-0.233406	4.481057	-2.687841
S	0.381597	2.474509	2.247309
H	-0.276308	2.925735	3.321718
C	1.258536	0.039633	-0.043121
O	1.966393	1.040550	-0.023166
C	1.844948	-1.344883	-0.217062
H	2.239024	-1.661297	0.751392
H	1.083503	-2.064810	-0.514202
C	2.995729	-1.338093	-1.224767
H	3.341303	-2.363222	-1.360209
H	3.836964	-0.771496	-0.819932
C	2.695905	-0.797509	-2.624212
H	3.564947	-1.010385	-3.251933
N	2.516685	0.697433	-2.662085
H	1.528335	1.025085	-2.475453
H	3.069852	1.128404	-1.919019
C	1.508477	-1.462977	-3.315139
O	1.044522	-2.514899	-2.988773
O	1.096192	-0.726506	-4.357667
H	0.362224	-1.181790	-4.793673
H	2.783336	1.071197	-3.569867

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	1.444412
N1	C7	1.324630
N1	H2	1.011160
C3	C5	1.514806
C3	H4	1.093338
C3	H18	1.090888
C5	O16	1.334263
C5	O6	1.201515
C7	C8	1.536992
C7	O9	1.240067
C8	C12	1.529379
C8	N10	1.451615
C8	H11	1.094816
N10	C21	1.349230
N10	H13	1.004642
C12	S19	1.817956
C12	H14	1.091292
C12	H15	1.089559
O16	H17	0.967189
S19	H20	1.338207
C21	C23	1.513611
C21	O22	1.226089
C23	C26	1.529645
C23	H24	1.092390
C23	H25	1.089213
C26	C29	1.529893
C26	H28	1.092062
C26	H27	1.090255
C29	C34	1.526504
C29	N31	1.506123
C29	H30	1.092970
N31	H32	1.057839
N31	H33	1.021703
N31	H38	1.017286
C34	O36	1.341355
C34	O35	1.195119
O36	H37	0.967519

Total SCF energy

	Value	Units
Total Energy	-1406.24343779	Eh
Nuclear Repulsion	1917.45044591	Eh
Electronic Energy	-3323.69388370	Eh
One Electron Energy	-5719.42696392	Eh
Two Electron Energy	2395.73308022	Eh
Potential Energy	-2806.91836265	Eh
Kinetic Energy	1400.67492486	Eh
Virial Ratio	2.00397559
Dispersion correction	-0.081368591	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.07908	-2.31738	0.76170
y	-6.71257	5.66910	-1.04346
z	-0.63342	-1.08934	-1.72276
μ [Debye]			5.47339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24343779	Eh
Nuclear Repulsion	1917.45044591	Eh
Zero point vibrational energy	0.31061495	Eh
Dispersion correction	-0.081368591	Eh

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