Tebupirimfos_CONF225_water

Title:	Tebupirimfos_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392857
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_CONF225_water
S	1.816465	0.077564	1.862155
P	1.967127	0.082113	-0.051142
O	3.197888	0.836460	-0.704533
O	0.744525	0.821563	-0.839940
O	1.990154	-1.323098	-0.791191
N	-2.538854	0.776520	0.662651
N	-2.432424	-0.890732	-0.990661
C	-4.503325	-0.633203	0.247474
C	-5.307250	-0.594263	-1.056455
C	-5.169473	0.284959	1.267861
C	-4.487313	-2.064967	0.797128
C	-3.074519	-0.215505	-0.038101
C	3.863661	1.973048	-0.080910
C	-0.548253	0.455855	-0.559574
C	-1.281201	1.110087	0.408476
C	-1.179446	-0.562272	-1.251062
C	5.198342	2.113646	-0.774296
C	3.008239	3.215768	-0.192202
C	2.263690	-2.577582	-0.127808
C	0.981064	-3.273645	0.247532
H	-5.316355	0.408288	-1.488537
H	-6.342186	-0.880529	-0.861852
H	-4.907784	-1.280326	-1.802134
H	-5.204866	1.319623	0.925725
H	-6.197809	-0.043962	1.427348
H	-4.666304	0.267479	2.234452
H	-5.505120	-2.389993	1.020093
H	-3.908003	-2.132489	1.719940
H	-4.063682	-2.768442	0.080500
H	4.023064	1.728343	0.972388
H	-0.852235	1.927611	0.977257
H	-0.667494	-1.110206	-2.034748
H	5.762943	2.921408	-0.309284
H	5.789900	1.202543	-0.686688
H	5.077427	2.353649	-1.831519
H	3.550112	4.063148	0.228052
H	2.074454	3.122910	0.363503
H	2.775198	3.446700	-1.232308
H	2.838494	-3.162112	-0.844013
H	2.892563	-2.410375	0.747747
H	1.215740	-4.239887	0.694367
H	0.410239	-2.697380	0.975837
H	0.354615	-3.452501	-0.626281

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	1.919225
P2	O3	1.584529
P2	O5	1.588339
P2	O4	1.632098
O3	C13	1.457392
O4	C14	1.372451
O5	C19	1.445209
N6	C15	1.325731
N6	C12	1.327443
N7	C16	1.321230
N7	C12	1.332512
C8	C11	1.533729
C8	C9	1.532332
C8	C12	1.515754
C8	C10	1.525767
C9	H23	1.089171
C9	H22	1.091289
C9	H21	1.091735
C10	H24	1.090339
C10	H26	1.089854
C10	H25	1.091375
C11	H29	1.089906
C11	H28	1.091669
C11	H27	1.091461
C13	C18	1.512774
C13	H30	1.093035
C13	C17	1.510604
C14	C16	1.383164
C14	C15	1.379258
C15	H31	1.084375
C16	H32	1.084661
C17	H33	1.089720
C17	H34	1.089828
C17	H35	1.090845
C18	H36	1.090088
C18	H37	1.090589
C18	H38	1.090623
C19	C20	1.506822
C19	H39	1.088588
C19	H40	1.090888
C20	H43	1.089944
C20	H42	1.090115
C20	H41	1.090118

Solvation input


CPCM Dielectric	-0.02141257Eh
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	-1584.18598594	Eh
Nuclear Repulsion	2015.04829413	Eh
Electronic Energy	-3599.23428006	Eh
One Electron Energy	-6179.34439457	Eh
Two Electron Energy	2580.11011450	Eh
Potential Energy	-3163.11440276	Eh
Kinetic Energy	1578.92841682	Eh
Virial Ratio	2.00332983
Dispersion correction	-0.021361156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63153	13.91007	1.27855
y	-3.36446	3.21531	-0.14914
z	0.34045	-0.83326	-0.49281
μ [Debye]			3.50343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18598594	Eh
Final Single Point Energy	-1584.20734709
CPCM Dielectric	-0.02141257	Eh
Nuclear Repulsion	2015.04829413	Eh
Dispersion correction	-0.021361156	Eh

Report data

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