PANTOPRAZOLE_5

Title:	PANTOPRAZOLE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285847
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3O4S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
PANTOPRAZOLE_5
C	-2.576191	-1.954706	-0.452256
C	-2.242984	-0.687517	0.028804
C	-3.200010	0.324002	0.141220
C	-4.478406	0.002300	-0.251306
C	-4.810523	-1.277525	-0.739620
C	-3.873817	-2.273528	-0.847155
C	-0.445160	-1.851229	0.067804
H	-2.934901	1.296304	0.524604
H	-5.837343	-1.454497	-1.028361
H	-4.141168	-3.252121	-1.221023
O	-5.553927	0.858438	-0.213604
C	-5.436139	2.147234	0.206753
H	-6.417387	2.611551	0.137415
F	-4.553563	2.837576	-0.551193
F	-4.989965	2.217276	1.480224
N	-0.896789	-0.654561	0.344667
N	-1.403195	-2.678189	-0.408402
H	-1.273080	-3.636258	-0.683973
S	1.241227	-2.458583	0.207845
C	1.828460	-1.212121	1.421280
H	1.043483	-1.038122	2.154651
H	2.680875	-1.680724	1.906064
C	2.277269	0.040602	0.747522
C	3.605337	0.298596	0.495080
C	3.955865	1.521404	-0.134489
C	1.637562	2.066590	-0.261779
C	2.942253	2.404913	-0.512926
H	0.806525	2.693565	-0.550945
H	3.160996	3.340831	-1.002246
O	4.536674	-0.570947	0.914270
O	5.241187	1.731160	-0.313375
C	5.258404	-1.283194	-0.108479
H	4.555558	-1.791472	-0.769968
H	5.896042	-0.605572	-0.672693
H	5.869981	-2.008130	0.419205
C	5.683133	2.944637	-0.925871
H	5.374964	3.805904	-0.332565
H	6.765697	2.882678	-0.944676
H	5.300370	3.020917	-1.944043
N	1.338628	0.927710	0.357168
H	0.351986	0.601881	0.451595
O	1.935072	-2.174843	-1.061329

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	1.395784
C1	C6	1.393351
C1	N17	1.378866
C2	C3	1.397035
C2	N16	1.383147
C3	C4	1.375451
C3	H8	1.078257
C4	C5	1.409505
C4	O11	1.375187
C5	C6	1.371497
C5	H9	1.081226
C6	H10	1.081156
C7	S19	1.797885
C7	N17	1.352208
C7	N16	1.308677
O11	C12	1.360724
C12	F14	1.352773
C12	F15	1.351187
C12	H13	1.087771
N17	H18	1.005368
S19	C20	1.836011
S19	O42	1.474019
C20	C23	1.491541
C20	H21	1.088254
C20	H22	1.086837
C23	C24	1.376246
C23	N40	1.349216
C24	C25	1.419326
C24	O30	1.341348
C25	C27	1.396858
C25	O31	1.314553
C26	C27	1.371042
C26	N40	1.330227
C26	H28	1.080434
C27	H29	1.078529
O30	C32	1.440210
O31	C36	1.429333
C32	H33	1.090828
C32	H34	1.088160
C32	H35	1.085361
C36	H39	1.090413
C36	H37	1.090303
C36	H38	1.084499
N40	H41	1.043333

Total SCF energy

	Value	Units
Total Energy	-1682.26091122	Eh
Nuclear Repulsion	2534.21257880	Eh
Electronic Energy	-4216.47349002	Eh
One Electron Energy	-7322.61355521	Eh
Two Electron Energy	3106.14006519	Eh
Potential Energy	-3357.76253778	Eh
Kinetic Energy	1675.50162656	Eh
Virial Ratio	2.00403419
Dispersion correction	-0.020930038	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.93719	-27.54025	2.39694
y	-0.15038	0.70396	0.55358
z	-4.23064	3.99529	-0.23535
μ [Debye]			6.28147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1682.26091122	Eh
Nuclear Repulsion	2534.2125788	Eh
Zero point vibrational energy	0.3209472	Eh
Dispersion correction	-0.020930038	Eh

Report data

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