Tebupirimfos_CONF23_octanol

Title:	Tebupirimfos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393034
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF23_octanol
S	1.780650	0.022024	1.938365
P	1.956896	-0.162053	0.037469
O	2.127367	1.153202	-0.830842
O	0.684579	-0.823141	-0.727880
O	3.128973	-1.086851	-0.500880
N	-2.848446	-1.330126	-0.429733
N	-2.393337	0.903139	0.117323
C	-4.702364	0.164235	0.176296
C	-4.889731	0.568801	1.643343
C	-5.562347	-1.060284	-0.122604
C	-5.139383	1.322488	-0.728537
C	-3.230270	-0.114697	-0.062881
C	3.142633	2.150247	-0.516914
C	-0.622331	-0.539640	-0.465043
C	-1.556613	-1.545426	-0.623685
C	-1.103751	0.704489	-0.083466
C	3.908653	2.422403	-1.790888
C	2.450188	3.371493	0.042394
C	3.626118	-2.232099	0.222450
C	2.655179	-3.386279	0.225460
H	-5.939448	0.796667	1.838899
H	-4.304858	1.453725	1.896200
H	-4.594851	-0.234508	2.321794
H	-5.473430	-1.381246	-1.161267
H	-5.305631	-1.910097	0.510637
H	-6.611816	-0.820034	0.058197
H	-6.194231	1.550263	-0.563049
H	-5.017865	1.074360	-1.785016
H	-4.568791	2.229575	-0.529121
H	3.825710	1.744142	0.235521
H	-1.250205	-2.543031	-0.922614
H	-0.451917	1.560915	0.050592
H	3.257434	2.824000	-2.569122
H	4.692170	3.155543	-1.598011
H	4.386187	1.517925	-2.168986
H	1.732432	3.781089	-0.670353
H	3.187796	4.144876	0.259010
H	1.928449	3.141811	0.971793
H	4.547771	-2.500055	-0.291346
H	3.883272	-1.930694	1.239730
H	2.363850	-3.671519	-0.785483
H	3.138403	-4.247480	0.688802
H	1.755614	-3.168701	0.802631

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.917903
P2	O4	1.625296
P2	O3	1.585219
P2	O5	1.587084
O3	C13	1.457194
O4	C14	1.362890
O5	C19	1.442897
N6	C15	1.323935
N6	C12	1.325759
N7	C16	1.320155
N7	C12	1.330008
C8	C9	1.533299
C8	C11	1.533381
C8	C10	1.525896
C8	C12	1.517257
C9	H22	1.090460
C9	H21	1.091820
C9	H23	1.092042
C10	H26	1.091693
C10	H25	1.090449
C10	H24	1.090754
C11	H28	1.092008
C11	H27	1.091775
C11	H29	1.090022
C13	C18	1.511207
C13	H30	1.094383
C13	C17	1.511246
C14	C15	1.381903
C14	C16	1.387524
C15	H31	1.085569
C16	H32	1.084585
C17	H34	1.090227
C17	H35	1.090448
C17	H33	1.091336
C18	H37	1.090463
C18	H38	1.090297
C18	H36	1.091307
C19	C20	1.508265
C19	H39	1.088683
C19	H40	1.091710
C20	H42	1.090806
C20	H43	1.090726
C20	H41	1.090064

Solvation input


CPCM Dielectric	-0.01908149Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19619395	Eh
Nuclear Repulsion	1997.57841016	Eh
Electronic Energy	-3581.77460411	Eh
One Electron Energy	-6144.27758151	Eh
Two Electron Energy	2562.50297740	Eh
Potential Energy	-3163.11271377	Eh
Kinetic Energy	1578.91651982	Eh
Virial Ratio	2.00334386
Dispersion correction	-0.020782427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.80188	13.56967	1.76778
y	5.89224	-5.95399	-0.06175
z	-2.07730	1.41497	-0.66233
μ [Debye]			4.80094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19619395	Eh
Final Single Point Energy	-1584.21697638
CPCM Dielectric	-0.01908149	Eh
Nuclear Repulsion	1997.57841016	Eh
Dispersion correction	-0.020782427	Eh

Report data

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