PANTOPRAZOLE_2

Title:	PANTOPRAZOLE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285850
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
PANTOPRAZOLE_2
C	-2.245835	-2.039939	-0.235696
C	-1.854275	-0.708521	-0.157600
C	-2.761102	0.343033	-0.119555
C	-4.092748	-0.018716	-0.166232
C	-4.497805	-1.365613	-0.243934
C	-3.590013	-2.394521	-0.279549
C	-0.037613	-1.960327	-0.167207
H	-2.433873	1.368875	-0.064825
H	-5.559106	-1.568841	-0.277401
H	-3.912322	-3.424393	-0.340547
O	-5.138918	0.859695	-0.142358
C	-4.946562	2.214098	-0.119890
H	-5.925875	2.686874	-0.121098
F	-4.235007	2.623239	-1.189107
F	-4.256686	2.590852	0.977522
N	-0.464954	-0.705628	-0.121583
N	-1.072419	-2.782885	-0.243923
H	-0.954418	-3.787772	-0.246316
S	1.616652	-2.688958	-0.262682
O	1.359520	-4.054895	0.211329
C	2.394056	-1.687837	1.057697
H	1.663416	-1.401234	1.809142
H	3.104169	-2.398186	1.481231
C	3.155890	-0.550327	0.431844
C	2.658903	0.740044	0.388055
C	3.420729	1.745908	-0.232880
C	5.043414	0.056419	-0.682308
C	4.647051	1.384178	-0.769184
H	5.993533	-0.249599	-1.104556
H	5.285579	2.104065	-1.258796
O	1.404985	1.015127	0.876592
O	2.885523	2.967293	-0.262514
C	1.352620	1.804157	2.074536
H	1.903741	1.304204	2.872196
H	1.764615	2.794221	1.893125
H	0.303275	1.885407	2.345753
C	3.618038	4.013538	-0.891615
H	3.784438	3.789535	-1.946393
H	3.001650	4.902183	-0.801624
H	4.571808	4.177133	-0.387606
N	4.326191	-0.892921	-0.107497
H	0.144664	0.093749	0.094198

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.390851
C1	C2	1.389997
C1	N17	1.388863
C2	N16	1.389791
C2	C3	1.389082
C3	C4	1.380696
C3	H8	1.078159
C4	C5	1.408631
C4	O11	1.366253
C5	C6	1.372591
C5	H9	1.081102
C6	H10	1.080852
C7	S19	1.810141
C7	N16	1.326262
C7	N17	1.324126
O11	C12	1.368179
C12	F15	1.349884
C12	F14	1.347936
C12	H13	1.087462
N16	H42	1.028202
N17	H18	1.011794
S19	C21	1.830301
S19	O20	1.468532
C21	C24	1.505328
C21	H23	1.090063
C21	H22	1.086575
C24	C25	1.383463
C24	N41	1.333366
C25	C26	1.406308
C25	O31	1.373554
C26	C28	1.386483
C26	O32	1.333831
C27	C28	1.388379
C27	N41	1.321387
C27	H29	1.083820
C28	H30	1.079664
O31	C33	1.435402
O32	C37	1.423719
C33	H34	1.090848
C33	H35	1.087601
C33	H36	1.086869
C37	H40	1.091085
C37	H38	1.091065
C37	H39	1.085229

Total SCF energy

	Value	Units
Total Energy	-1682.24844861	Eh
Nuclear Repulsion	2547.22065867	Eh
Electronic Energy	-4229.46910727	Eh
One Electron Energy	-7347.14052372	Eh
Two Electron Energy	3117.67141644	Eh
Potential Energy	-3357.73648126	Eh
Kinetic Energy	1675.48803265	Eh
Virial Ratio	2.00403489
Dispersion correction	-0.020807129	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.55509	-20.70639	-0.15130
y	6.91058	-6.18887	0.72171
z	4.10340	-3.99912	0.10428
μ [Debye]			1.89297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1682.24844861	Eh
Final Single Point Energy	-1682.27536977
Nuclear Repulsion	2547.22065867	Eh
Zero point vibrational energy	0.32037865	Eh
Dispersion correction	-0.020807129	Eh


Total enthalpy	-1681.93056164	Eh
Final Gibbs free energy	-1682.00571163	Eh

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