/GSH GSH-H_cc_076_OptFreq

Title:	/GSH GSH-H_cc_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303429
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_076_OptFreq
N	-1.507572	-0.900753	-2.770969
H	-1.336342	-1.259306	-3.698761
C	-2.117221	0.411710	-2.708565
H	-3.210606	0.348275	-2.734816
C	-1.709144	1.306560	-3.865846
O	-1.697277	2.501796	-3.812549
C	-0.774780	-1.513214	-1.819805
C	-0.889716	-1.098170	-0.333566
O	-0.012690	-2.431919	-2.106428
N	-0.006879	0.016493	-0.037943
H	-0.520119	-1.978875	0.187575
C	-2.333604	-0.866789	0.187629
H	-0.425534	0.937488	-0.022249
H	-3.048157	-1.226187	-0.552260
H	-2.486778	-1.468947	1.079772
O	-1.420851	0.604053	-4.980971
H	-1.240537	1.242213	-5.683520
H	-1.841154	0.937632	-1.801231
S	-2.840535	0.826819	0.579222
H	-2.288229	0.891428	1.795620
C	1.348389	0.009093	-0.042430
O	1.997728	1.042572	-0.035138
C	2.074349	-1.330269	-0.037842
H	2.411322	-1.493604	0.988525
H	1.441100	-2.162531	-0.329961
C	3.303110	-1.272515	-0.941323
H	3.859813	-2.208001	-0.825197
H	3.945318	-0.442473	-0.638788
C	2.934905	-1.121639	-2.420836
H	2.194027	-1.860393	-2.729977
N	4.195946	-1.347127	-3.234102
H	4.853946	-0.584142	-3.052994
H	4.634543	-2.231262	-2.974259
C	2.412754	0.270864	-2.780752
O	1.262833	0.524017	-2.967916
O	3.432320	1.139605	-2.878631
H	3.080110	2.035878	-2.978803
H	4.006456	-1.364319	-4.237072

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	1.448491
N1	C7	1.347889
N1	H2	1.009296
C3	C5	1.518744
C3	H4	1.095538
C3	H18	1.084464
C5	O16	1.349123
C5	O6	1.196483
C7	C8	1.547378
C7	O9	1.227580
C8	C12	1.552416
C8	N10	1.452332
C8	H11	1.088040
N10	C21	1.355296
N10	H13	1.011805
C12	S19	1.810699
C12	H14	1.089582
C12	H15	1.087187
O16	H17	0.966093
S19	H20	1.337475
C21	C23	1.523460
C21	O22	1.220563
C23	C26	1.526259
C23	H24	1.092547
C23	H25	1.085817
C26	C29	1.532089
C26	H27	1.094777
C26	H28	1.092213
C29	C34	1.530113
C29	N31	1.517389
C29	H30	1.090975
N31	H32	1.023675
N31	H38	1.020858
N31	H33	1.020578
C34	O36	1.343058
C34	O35	1.192240
O36	H37	0.968190

Total SCF energy

	Value	Units
Total Energy	-1406.19888526	Eh
Nuclear Repulsion	1931.86690706	Eh
Electronic Energy	-3338.06579232	Eh
One Electron Energy	-5748.89369470	Eh
Two Electron Energy	2410.82790238	Eh
Potential Energy	-2806.82082960	Eh
Kinetic Energy	1400.62194434	Eh
Virial Ratio	2.00398176
Dispersion correction	-0.083100405	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.53412	-4.79818	4.73594
y	-9.75419	7.26793	-2.48626
z	2.96438	-4.78067	-1.81629
μ [Debye]			14.35823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19888526	Eh
Final Single Point Energy	-1406.286908
Nuclear Repulsion	1931.86690706	Eh
Zero point vibrational energy	0.31081813	Eh
Dispersion correction	-0.083100405	Eh


Total enthalpy	-1405.95136361	Eh
Final Gibbs free energy	-1406.01776068	Eh

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