PANTOPRAZOLE_3

Title:	PANTOPRAZOLE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285849
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_3
C	-1.193596	-2.233714	-0.830460
C	-1.294139	-1.250519	0.158412
C	-2.444012	-0.470120	0.290351
C	-3.459372	-0.714640	-0.605454
C	-3.355924	-1.707289	-1.597770
C	-2.228929	-2.482091	-1.727434
C	0.629264	-2.113964	0.367561
H	-2.517700	0.273340	1.067748
H	-4.198528	-1.847660	-2.260728
H	-2.163290	-3.244608	-2.491291
O	-4.664853	-0.047042	-0.627990
C	-4.878794	1.072234	0.112495
H	-5.870187	1.449120	-0.129402
F	-3.953806	2.026085	-0.151995
F	-4.804222	0.821614	1.438498
N	-0.123150	-1.199613	0.897599
N	0.063697	-2.783211	-0.666737
H	0.505859	-3.497372	-1.219251
S	2.260068	-2.566740	0.930243
C	2.751873	-0.904064	1.462924
H	2.114999	-0.617499	2.296513
H	3.772130	-1.031736	1.830627
C	2.687299	0.123099	0.379572
C	2.228533	1.401381	0.607908
C	2.225759	2.325349	-0.468830
C	3.092977	0.614149	-1.890499
C	2.659947	1.902642	-1.729941
H	3.435994	0.225205	-2.838017
H	2.670905	2.571579	-2.575917
O	1.889176	1.754345	1.854276
O	1.817087	3.541508	-0.187725
C	0.512076	2.101942	2.094169
H	0.231050	2.989997	1.532789
H	-0.123402	1.256016	1.833851
H	0.447526	2.304042	3.158406
C	1.795419	4.541664	-1.210031
H	1.112821	4.255073	-2.010467
H	1.435058	5.442508	-0.725634
H	2.799537	4.710621	-1.599435
N	3.113491	-0.226786	-0.855709
H	3.353159	-1.221400	-0.980194
O	3.031127	-2.869236	-0.313642

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	C2	1.398088
C1	C6	1.392181
C1	N17	1.381860
C2	C3	1.395936
C2	N16	1.385714
C3	C4	1.375941
C3	H8	1.078197
C4	C5	1.407389
C4	O11	1.378180
C5	C6	1.373772
C5	H9	1.081295
C6	H10	1.081304
C7	S19	1.783575
C7	N17	1.355555
C7	N16	1.297345
O11	C12	1.358995
C12	F14	1.354765
C12	F15	1.351538
C12	H13	1.087850
N17	H18	1.005388
S19	C20	1.813867
S19	O42	1.494418
C20	C23	1.494284
C20	H22	1.091984
C20	H21	1.087473
C23	C24	1.377174
C23	N40	1.352767
C24	C25	1.418834
C24	O30	1.339097
C25	C27	1.399143
C25	O31	1.313421
C26	C27	1.368762
C26	N40	1.333560
C26	H28	1.080152
C27	H29	1.078551
O30	C32	1.440409
O31	C36	1.430346
C32	H34	1.089582
C32	H33	1.087550
C32	H35	1.085178
C36	H37	1.090308
C36	H39	1.090154
C36	H38	1.084445
N40	H41	1.030628

Total SCF energy

	Value	Units
Total Energy	-1682.25767915	Eh
Nuclear Repulsion	2630.60527714	Eh
Electronic Energy	-4312.86295630	Eh
One Electron Energy	-7514.66449709	Eh
Two Electron Energy	3201.80154080	Eh
Potential Energy	-3357.75994950	Eh
Kinetic Energy	1675.50227034	Eh
Virial Ratio	2.00403187
Dispersion correction	-0.022003705	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.15696	-12.50260	2.65436
y	10.88895	-9.59421	1.29473
z	-5.89837	4.08127	-1.81710
μ [Debye]			8.81378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1682.25767915	Eh
Final Single Point Energy	-1682.28600247
Nuclear Repulsion	2630.60527714	Eh
Zero point vibrational energy	0.32068559	Eh
Dispersion correction	-0.022003705	Eh


Total enthalpy	-1681.94083574	Eh
Final Gibbs free energy	-1682.01637761	Eh

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