Tebupirimfos_CONF11_water

Title:	Tebupirimfos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392916
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_CONF11_water
S	1.918984	-0.096209	2.018678
P	1.986069	-0.226959	0.107348
O	2.057268	1.117262	-0.729969
O	0.695936	-0.920059	-0.600856
O	3.142652	-1.106656	-0.529798
N	-2.342016	0.869098	0.310591
N	-2.869217	-1.197825	-0.661263
C	-4.697768	0.247020	0.035757
C	-4.957107	1.593431	0.705385
C	-5.336948	-0.859268	0.882596
C	-5.333533	0.254751	-1.359387
C	-3.214635	-0.034573	-0.106770
C	2.753398	2.312253	-0.278094
C	-0.606125	-0.566494	-0.391835
C	-1.046036	0.616933	0.170157
C	-1.584506	-1.461890	-0.797576
C	4.249423	2.122251	-0.397232
C	2.229769	3.446160	-1.127721
C	3.704886	-2.262671	0.131100
C	2.761088	-3.438729	0.150249
H	-4.538566	1.641184	1.710829
H	-6.033755	1.750864	0.790088
H	-4.549012	2.425405	0.131089
H	-4.897807	-0.899876	1.881267
H	-6.405284	-0.668109	0.998264
H	-5.223573	-1.840893	0.423664
H	-6.400970	0.468597	-1.281192
H	-5.223415	-0.706028	-1.861792
H	-4.887840	1.021820	-1.995710
H	2.482044	2.481093	0.767385
H	-0.370169	1.389849	0.515548
H	-1.308508	-2.409296	-1.248842
H	4.753956	3.046757	-0.116485
H	4.618113	1.338415	0.265642
H	4.537199	1.878725	-1.420691
H	2.681757	4.381592	-0.799663
H	1.148338	3.547253	-1.033364
H	2.477721	3.303183	-2.180455
H	4.602798	-2.491818	-0.439009
H	4.008469	-1.984187	1.141692
H	3.288722	-4.300763	0.559390
H	1.890662	-3.259334	0.782067
H	2.421247	-3.699568	-0.851588

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	1.916971
P2	O4	1.626771
P2	O3	1.585276
P2	O5	1.586665
O3	C13	1.454920
O4	C14	1.365306
O5	C19	1.445429
N6	C15	1.327732
N6	C12	1.323735
N7	C12	1.334141
N7	C16	1.318633
C8	C11	1.533194
C8	C9	1.525936
C8	C12	1.516342
C8	C10	1.532828
C9	H21	1.090126
C9	H22	1.091389
C9	H23	1.090201
C10	H26	1.089523
C10	H25	1.091450
C10	H24	1.091713
C11	H29	1.091762
C11	H27	1.091451
C11	H28	1.089786
C13	C17	1.512741
C13	H30	1.093237
C13	C18	1.510562
C14	C16	1.386935
C14	C15	1.381975
C15	H31	1.083278
C16	H32	1.085078
C17	H34	1.090749
C17	H33	1.089993
C17	H35	1.090682
C18	H38	1.090950
C18	H37	1.090237
C18	H36	1.089472
C19	C20	1.508056
C19	H39	1.088016
C19	H40	1.091335
C20	H41	1.090365
C20	H42	1.090421
C20	H43	1.089590

Solvation input


CPCM Dielectric	-0.02184910Eh
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	-1584.18543905	Eh
Nuclear Repulsion	1998.35125492	Eh
Electronic Energy	-3582.53669397	Eh
One Electron Energy	-6145.85879366	Eh
Two Electron Energy	2563.32209969	Eh
Potential Energy	-3163.10621806	Eh
Kinetic Energy	1578.92077901	Eh
Virial Ratio	2.00333434
Dispersion correction	-0.020700486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.04331	13.62244	1.57913
y	6.15337	-6.11537	0.03800
z	-3.33829	2.69313	-0.64516
μ [Debye]			4.33696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18543905	Eh
Final Single Point Energy	-1584.20613954
CPCM Dielectric	-0.0218491	Eh
Nuclear Repulsion	1998.35125492	Eh
Dispersion correction	-0.020700486	Eh

Report data

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