Tebupirimfos_CONF81_water

Title:	Tebupirimfos_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392754
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_CONF81_water
S	1.806574	-0.424412	1.990190
P	1.940378	-0.367529	0.077032
O	1.883138	1.056324	-0.618281
O	0.743416	-1.123493	-0.734877
O	3.198403	-1.063561	-0.596276
N	-2.407589	0.588914	-1.187115
N	-2.585533	-0.874097	0.644763
C	-4.519139	0.467187	0.055641
C	-5.419479	-0.772683	0.038027
C	-5.008935	1.450079	-1.003614
C	-4.597946	1.136861	1.433056
C	-3.084791	0.040879	-0.186553
C	2.366225	2.284468	-0.002857
C	-0.554502	-0.718082	-0.539773
C	-1.146056	0.217360	-1.362823
C	-1.332516	-1.253274	0.472296
C	3.872305	2.360965	-0.119623
C	1.654895	3.415457	-0.708299
C	3.886692	-2.186602	0.000455
C	3.107288	-3.471200	-0.123991
H	-5.145694	-1.484448	0.815672
H	-5.368150	-1.285927	-0.924224
H	-6.457728	-0.480134	0.203325
H	-4.988024	1.019006	-2.004645
H	-6.041979	1.725572	-0.786123
H	-4.420469	2.366967	-1.019609
H	-5.621818	1.457785	1.632417
H	-3.957498	2.019533	1.483527
H	-4.300286	0.457055	2.230955
H	2.074323	2.267547	1.050513
H	-0.601758	0.665838	-2.186503
H	-0.934801	-2.007226	1.142391
H	4.219322	3.306310	0.297408
H	4.365712	1.560349	0.432726
H	4.190546	2.314746	-1.161760
H	1.933870	4.361218	-0.244504
H	0.572075	3.311646	-0.632349
H	1.929168	3.463017	-1.762986
H	4.829021	-2.247511	-0.539776
H	4.108476	-1.956976	1.044000
H	3.722331	-4.289075	0.251940
H	2.189273	-3.454589	0.463754
H	2.857361	-3.690026	-1.161663

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	1.918675
P2	O3	1.585589
P2	O4	1.631991
P2	O5	1.587587
O3	C13	1.456179
O4	C14	1.373687
O5	C19	1.446047
N6	C12	1.326676
N6	C15	1.326797
N7	C16	1.320444
N7	C12	1.333239
C8	C11	1.533606
C8	C10	1.525778
C8	C12	1.515833
C8	C9	1.532384
C9	H23	1.091270
C9	H22	1.091779
C9	H21	1.089174
C10	H25	1.091045
C10	H26	1.089602
C10	H24	1.090103
C11	H29	1.089670
C11	H27	1.091353
C11	H28	1.091710
C13	C17	1.512535
C13	H30	1.093198
C13	C18	1.510885
C14	C15	1.379275
C14	C16	1.384204
C15	H31	1.084362
C16	H32	1.084273
C17	H33	1.089960
C17	H34	1.090654
C17	H35	1.090625
C18	H37	1.090433
C18	H38	1.090804
C18	H36	1.089677
C19	H40	1.091285
C19	C20	1.507697
C19	H39	1.087908
C20	H43	1.089546
C20	H41	1.090193
C20	H42	1.090170

Solvation input


CPCM Dielectric	-0.02113981Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18668247	Eh
Nuclear Repulsion	2013.67336489	Eh
Electronic Energy	-3597.86004736	Eh
One Electron Energy	-6176.65854997	Eh
Two Electron Energy	2578.79850260	Eh
Potential Energy	-3163.11065807	Eh
Kinetic Energy	1578.92397560	Eh
Virial Ratio	2.00333310
Dispersion correction	-0.020968575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.96279	13.39846	1.43567
y	9.26613	-9.03297	0.23315
z	-1.54111	1.03162	-0.50950
μ [Debye]			3.91725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18668247	Eh
Final Single Point Energy	-1584.20765104
CPCM Dielectric	-0.02113981	Eh
Nuclear Repulsion	2013.67336489	Eh
Dispersion correction	-0.020968575	Eh

Report data

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