/GSH GSH-H_tc_036_OptFreq

Title:	/GSH GSH-H_tc_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302805
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_tc_036_OptFreq
N	-0.813459	1.745965	2.247908
H	-1.082329	2.504493	2.859519
C	-0.969429	0.419578	2.816765
H	-1.542690	0.485573	3.743477
C	0.354413	-0.240266	3.166873
O	0.414136	-1.374264	3.596410
C	-1.028007	2.133246	0.930287
C	-0.743392	1.194223	-0.254766
O	-1.378972	3.260075	0.683603
N	-0.000293	-0.019781	0.023204
H	-0.125707	1.818119	-0.903268
C	-2.039343	0.887191	-1.005088
H	-0.512587	-0.888503	0.010472
H	-2.563890	1.823320	-1.182066
H	-1.798319	0.419633	-1.958438
O	1.446431	0.483541	2.980411
H	1.188505	1.336667	2.588179
H	-1.521435	-0.260094	2.171904
S	-3.069462	-0.241242	-0.018903
H	-3.875594	-0.650587	-1.002326
C	1.359999	-0.030861	0.006050
O	2.027138	0.981531	-0.054394
C	1.986789	-1.418272	0.101617
H	1.377468	-2.023542	0.777026
H	1.906483	-1.880831	-0.887701
C	3.443004	-1.327720	0.574681
H	3.530348	-0.518336	1.298584
H	4.109498	-1.068016	-0.250238
C	3.948883	-2.589334	1.279932
H	4.944167	-2.429134	1.690658
N	3.988602	-3.784570	0.358469
H	3.156694	-4.345363	0.641520
H	3.932219	-3.523923	-0.624009
C	2.943979	-2.985955	2.365297
O	2.238036	-3.958199	2.203386
O	2.906142	-2.114262	3.329176
H	1.989778	-2.037180	3.715464
H	4.821490	-4.354885	0.495580

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	1.451629
N1	C7	1.390015
N1	H2	1.010804
C3	C5	1.520042
C3	H4	1.091686
C3	H18	1.087433
C5	O16	1.323317
C5	O6	1.214092
C7	C8	1.538545
C7	O9	1.205725
C8	C12	1.528640
C8	N10	1.450265
C8	H11	1.091483
N10	C21	1.360445
N10	H13	1.008606
C12	S19	1.818534
C12	H15	1.088843
C12	H14	1.087570
O16	H17	0.973753
S19	H20	1.335864
C21	C23	1.525421
C21	O22	1.213946
C23	C26	1.533803
C23	H25	1.095062
C23	H24	1.092612
C26	C29	1.531327
C26	H28	1.091857
C26	H27	1.089388
C29	C34	1.531391
C29	N31	1.509722
C29	H30	1.088554
N31	H32	1.042438
N31	H38	1.018706
N31	H33	1.018027
C34	O36	1.300132
C34	O35	1.212365
O36	H37	0.997438

Total SCF energy

	Value	Units
Total Energy	-1406.21580187	Eh
Nuclear Repulsion	1913.56627250	Eh
Electronic Energy	-3319.78207437	Eh
One Electron Energy	-5710.86894239	Eh
Two Electron Energy	2391.08686802	Eh
Potential Energy	-2806.83470549	Eh
Kinetic Energy	1400.61890362	Eh
Virial Ratio	2.00399602
Dispersion correction	-0.083377864	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.16438	-2.90909	3.25529
y	-6.78548	2.84201	-3.94347
z	-7.96045	6.26340	-1.69705
μ [Debye]			13.69458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21580187	Eh
Final Single Point Energy	-1406.30516729
Nuclear Repulsion	1913.5662725	Eh
Zero point vibrational energy	0.30990684	Eh
Dispersion correction	-0.083377864	Eh


Total enthalpy	-1405.9713612	Eh
Final Gibbs free energy	-1406.03665535	Eh

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