PANTOPRAZOLE

Title:	PANTOPRAZOLE
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285846
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
C	2.702164	1.867966	-0.145639
C	2.314873	0.530623	-0.133043
C	3.226904	-0.512424	-0.021992
C	4.552191	-0.138785	0.074317
C	4.950103	1.212196	0.061560
C	4.040170	2.233819	-0.047079
C	0.507377	1.767492	-0.306085
H	2.907238	-1.541860	-0.011953
H	6.007212	1.424475	0.140258
H	4.356760	3.267258	-0.056064
O	5.601016	-1.007876	0.192041
C	5.424871	-2.363808	0.179938
H	6.404891	-2.825027	0.277765
F	4.838041	-2.769082	-0.964737
F	4.627579	-2.762787	1.192645
N	0.930861	0.518358	-0.239712
N	1.530551	2.607169	-0.259839
H	1.408471	3.610511	-0.252643
S	-1.166775	2.402387	-0.504509
O	-1.023783	3.796547	-0.062518
C	-1.924299	1.419176	0.833172
H	-1.237217	1.362123	1.676259
H	-2.778899	2.030138	1.119606
C	-2.377893	0.067617	0.353733
C	-3.729083	-0.243374	0.373373
C	-4.120597	-1.541370	-0.023555
C	-1.821945	-1.997817	-0.471275
C	-3.138827	-2.417456	-0.466440
H	-1.042056	-2.666852	-0.814653
H	-3.380939	-3.418473	-0.789292
O	-4.595391	0.671051	0.851654
O	-5.413803	-1.830229	0.074033
C	-5.760882	0.989229	0.081487
H	-5.533822	0.967081	-0.985676
H	-6.571119	0.299681	0.301925
H	-6.041565	1.998023	0.371712
C	-5.859376	-3.130699	-0.295287
H	-5.388973	-3.891889	0.328962
H	-6.931152	-3.134112	-0.126032
H	-5.654845	-3.326511	-1.349056
N	-1.438661	-0.797225	-0.063125
H	0.210836	-0.246548	-0.185119

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	1.392350
C1	C6	1.390619
C1	N17	1.390014
C2	C3	1.389993
C2	N16	1.388171
C3	C4	1.380314
C3	H8	1.077973
C4	C5	1.408420
C4	O11	1.367191
C5	C6	1.372404
C5	H9	1.081081
C6	H10	1.080882
C7	S19	1.801457
C7	N17	1.324417
C7	N16	1.320636
O11	C12	1.367379
C12	F15	1.349235
C12	F14	1.348665
C12	H13	1.087535
N16	H42	1.051902
N17	H18	1.010767
S19	C21	1.824811
S19	O20	1.469519
C21	C24	1.504101
C21	H22	1.089097
C21	H23	1.088880
C24	C25	1.386656
C24	N41	1.343086
C25	C26	1.412667
C25	O31	1.347373
C26	C28	1.388361
C26	O32	1.328663
C27	C28	1.382135
C27	N41	1.324732
C27	H29	1.083394
C28	H30	1.079299
O31	C33	1.432747
O32	C37	1.423431
C33	H34	1.091276
C33	H36	1.086590
C33	H35	1.086533
C37	H40	1.091148
C37	H38	1.091044
C37	H39	1.085063

Total SCF energy

	Value	Units
Total Energy	-1682.25804830	Eh
Nuclear Repulsion	2496.41495634	Eh
Electronic Energy	-4178.67300464	Eh
One Electron Energy	-7246.28132837	Eh
Two Electron Energy	3067.60832374	Eh
Potential Energy	-3357.74818207	Eh
Kinetic Energy	1675.49013377	Eh
Virial Ratio	2.00403936
Dispersion correction	-0.019881845	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.81311	31.10005	-0.71306
y	-0.53155	0.18088	-0.35067
z	-0.42568	-0.07856	-0.50424
μ [Debye]			2.39211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1682.2580483	Eh
Nuclear Repulsion	2496.41495634	Eh
Zero point vibrational energy	0.31999847	Eh
Dispersion correction	-0.019881845	Eh

Report data

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