PANTOPRAZOLE_4

Title:	PANTOPRAZOLE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285848
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_4
C	2.747309	1.874573	-0.206185
C	2.288125	0.557480	-0.136910
C	3.168581	-0.512383	0.024513
C	4.506342	-0.196627	0.109633
C	4.966152	1.131504	0.041692
C	4.100424	2.185606	-0.115420
C	0.569553	1.806364	-0.370015
H	2.805974	-1.526389	0.077116
H	6.031396	1.300620	0.115964
H	4.463586	3.202566	-0.167384
O	5.522262	-1.111491	0.267230
C	5.288461	-2.449151	0.330422
H	6.246810	-2.950258	0.447753
F	4.674707	-2.901438	-0.786588
F	4.482391	-2.766289	1.369581
N	0.903834	0.549910	-0.243164
N	1.613152	2.650703	-0.363524
H	1.531424	3.654636	-0.387716
S	-1.079400	2.463187	-0.624767
C	-1.880658	1.497096	0.720358
H	-1.194339	1.429071	1.563181
H	-2.727637	2.122551	0.993210
C	-2.370972	0.154320	0.281976
C	-3.717933	-0.154493	0.236564
C	-4.103237	-1.449620	-0.199112
C	-1.797871	-1.997503	-0.477452
C	-3.114462	-2.376173	-0.533781
H	-0.988016	-2.657979	-0.752167
H	-3.364897	-3.371718	-0.864529
O	-4.593319	0.813091	0.530338
O	-5.397946	-1.678746	-0.275680
C	-5.681780	0.548189	1.430853
H	-6.543874	0.171873	0.887935
H	-5.379775	-0.163189	2.199901
H	-5.917541	1.503310	1.890719
C	-5.868309	-2.951571	-0.725795
H	-5.536138	-3.742718	-0.053067
H	-6.950609	-2.884616	-0.706211
H	-5.530729	-3.144276	-1.744418
N	-1.460666	-0.771613	-0.088042
H	-0.448810	-0.461668	-0.111017
O	-0.990676	3.859598	-0.175979

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	1.396561
C1	C6	1.391366
C1	N17	1.383273
C2	C3	1.394943
C2	N16	1.388384
C3	C4	1.377153
C3	H8	1.078174
C4	C5	1.407115
C4	O11	1.376193
C5	C6	1.373062
C5	H9	1.081139
C6	H10	1.081108
C7	S19	1.793143
C7	N17	1.342404
C7	N16	1.306335
O11	C12	1.359408
C12	F15	1.352840
C12	F14	1.352394
C12	H13	1.087799
N17	H18	1.007545
S19	C20	1.839757
S19	O42	1.469437
C20	C23	1.495204
C20	H21	1.089042
C20	H22	1.087665
C23	C24	1.382654
C23	N40	1.350156
C24	C25	1.419728
C24	O30	1.337469
C25	C27	1.395772
C25	O31	1.317055
C26	C27	1.371122
C26	N40	1.329719
C26	H28	1.080538
C27	H29	1.078528
O30	C32	1.437306
O31	C36	1.429660
C32	H34	1.090275
C32	H33	1.086085
C32	H35	1.085963
C36	H37	1.090328
C36	H39	1.090270
C36	H38	1.084546
N40	H41	1.058511

Total SCF energy

	Value	Units
Total Energy	-1682.26088307	Eh
Nuclear Repulsion	2494.67493632	Eh
Electronic Energy	-4176.93581938	Eh
One Electron Energy	-7243.27246257	Eh
Two Electron Energy	3066.33664318	Eh
Potential Energy	-3357.75532790	Eh
Kinetic Energy	1675.49444483	Eh
Virial Ratio	2.00403847
Dispersion correction	-0.019741560	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.68787	28.24486	-3.44301
y	-1.82671	0.10448	-1.72222
z	2.82364	-2.70123	0.12241
μ [Debye]			9.79016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1682.26088307	Eh
Final Single Point Energy	-1682.28678309
Nuclear Repulsion	2494.67493632	Eh
Zero point vibrational energy	0.32056163	Eh
Dispersion correction	-0.019741560	Eh


Total enthalpy	-1681.94183956	Eh
Final Gibbs free energy	-1682.01695385	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License