Tebupirimfos_CONF311_water

Title:	Tebupirimfos_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392839
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_CONF311_water
S	3.725274	-0.213143	1.402974
P	2.232811	-0.247752	0.204489
O	2.045202	0.933183	-0.835832
O	0.857085	-0.276204	1.076214
O	2.120235	-1.454966	-0.821799
N	-2.692369	0.063293	1.254092
N	-2.136772	-0.195654	-1.008138
C	-4.490860	0.087428	-0.376572
C	-5.022489	1.424082	0.152185
C	-5.236473	-1.065903	0.304424
C	-4.732718	0.016908	-1.881221
C	-3.018026	-0.020845	-0.036634
C	2.141486	2.334422	-0.441305
C	-0.428033	-0.196989	0.618515
C	-1.417434	-0.020505	1.575301
C	-0.848430	-0.287113	-0.694988
C	3.471567	2.865678	-0.922836
C	0.956441	3.048950	-1.047768
C	2.590244	-2.784725	-0.511878
C	1.739507	-3.476063	0.524270
H	-6.081527	1.526704	-0.090851
H	-4.495457	2.267671	-0.298154
H	-4.921050	1.502220	1.234178
H	-6.301256	-1.012488	0.070692
H	-4.869259	-2.034760	-0.039661
H	-5.131878	-1.030835	1.388631
H	-4.395565	-0.926927	-2.309964
H	-4.234313	0.825554	-2.416558
H	-5.802534	0.103207	-2.078768
H	2.091377	2.404325	0.648953
H	-1.155483	0.050908	2.625893
H	-0.170899	-0.440003	-1.524633
H	3.554413	2.793625	-2.008221
H	3.569546	3.915256	-0.645836
H	4.302020	2.322459	-0.471909
H	0.967725	2.978297	-2.136383
H	0.995709	4.104517	-0.779413
H	0.011866	2.646449	-0.680855
H	2.553140	-3.313564	-1.461886
H	3.633282	-2.729273	-0.196020
H	2.072009	-4.510403	0.614725
H	1.831992	-3.016797	1.508708
H	0.687838	-3.486351	0.237637

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	1.914422
P2	O5	1.588492
P2	O4	1.628906
P2	O3	1.584952
O3	C13	1.458901
O4	C14	1.366489
O5	C19	1.444029
N6	C15	1.317443
N6	C12	1.333831
N7	C12	1.323249
N7	C16	1.329004
C8	C11	1.525594
C8	C9	1.532598
C8	C12	1.515428
C8	C10	1.532927
C9	H21	1.091402
C9	H23	1.089543
C9	H22	1.091884
C10	H26	1.089805
C10	H24	1.091442
C10	H25	1.091753
C11	H29	1.091320
C11	H28	1.090368
C11	H27	1.090100
C13	H30	1.093645
C13	C17	1.511033
C13	C18	1.510854
C14	C15	1.387624
C14	C16	1.382080
C15	H31	1.085109
C16	H32	1.082005
C17	H33	1.090924
C17	H34	1.089928
C17	H35	1.089988
C18	H38	1.090346
C18	H37	1.089852
C18	H36	1.090964
C19	H39	1.087917
C19	H40	1.091224
C19	C20	1.508411
C20	H43	1.090079
C20	H42	1.090228
C20	H41	1.090229

Solvation input


CPCM Dielectric	-0.02242266Eh
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	-1584.18475470	Eh
Nuclear Repulsion	2019.17715683	Eh
Electronic Energy	-3603.36191153	Eh
One Electron Energy	-6186.87036746	Eh
Two Electron Energy	2583.50845593	Eh
Potential Energy	-3163.10381903	Eh
Kinetic Energy	1578.91906433	Eh
Virial Ratio	2.00333500
Dispersion correction	-0.021898730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55730	22.32884	-0.22846
y	4.91601	-4.84324	0.07277
z	-8.73526	8.16074	-0.57452
μ [Debye]			1.58238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1847547	Eh
Final Single Point Energy	-1584.20665343
CPCM Dielectric	-0.02242266	Eh
Nuclear Repulsion	2019.17715683	Eh
Dispersion correction	-0.021898730	Eh

Report data

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