Tebupirimfos_CONF380_water

Title:	Tebupirimfos_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392817
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_CONF380_water
S	1.770972	0.330972	2.438244
P	1.928178	-0.427153	0.686201
O	1.893326	0.597617	-0.530200
O	0.742429	-1.441757	0.220700
O	3.194086	-1.366702	0.540757
N	-2.264626	-0.023130	-1.189307
N	-2.658788	-0.560857	1.064694
C	-4.457887	0.451235	-0.264412
C	-5.243714	0.364732	1.040244
C	-5.179535	-0.372563	-1.337116
C	-4.391829	1.917666	-0.707077
C	-3.043918	-0.075362	-0.109131
C	2.310406	1.986738	-0.457125
C	-0.541714	-0.968039	0.110773
C	-1.023860	-0.463256	-1.084196
C	-1.413273	-1.003628	1.178316
C	3.819340	2.076147	-0.492486
C	1.645256	2.682720	-1.621999
C	3.431285	-2.331985	-0.516871
C	3.684815	-1.705303	-1.864841
H	-5.350225	-0.661760	1.391251
H	-6.247428	0.763167	0.881399
H	-4.782293	0.947290	1.837943
H	-5.226920	-1.428443	-1.063494
H	-6.203852	-0.014606	-1.454071
H	-4.688856	-0.296868	-2.306953
H	-5.401471	2.318196	-0.815100
H	-3.886384	2.032527	-1.665416
H	-3.868626	2.532957	0.027432
H	1.934703	2.399792	0.482386
H	-0.397915	-0.425582	-1.969233
H	-1.106544	-1.401730	2.139075
H	4.221239	1.631189	-1.403994
H	4.120948	3.123252	-0.467445
H	4.276862	1.584387	0.366986
H	1.873760	3.747494	-1.587927
H	0.560809	2.572137	-1.584422
H	2.002549	2.292283	-2.576001
H	4.310464	-2.876059	-0.177997
H	2.600354	-3.036238	-0.556895
H	2.791530	-1.255620	-2.296203
H	4.472257	-0.953417	-1.817230
H	4.015712	-2.490120	-2.545590

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	1.915495
P2	O5	1.583171
P2	O4	1.628531
P2	O3	1.590912
O3	C13	1.452223
O4	C14	1.373141
O5	C19	1.451417
N6	C12	1.332968
N6	C15	1.320704
N7	C12	1.327364
N7	C16	1.326749
C8	C12	1.516814
C8	C9	1.525495
C8	C11	1.533211
C8	C10	1.533008
C9	H23	1.090232
C9	H22	1.091524
C9	H21	1.090063
C10	H26	1.089532
C10	H24	1.091786
C10	H25	1.091346
C11	H28	1.089533
C11	H27	1.091545
C11	H29	1.091709
C13	C17	1.511994
C13	H30	1.092908
C13	C18	1.511207
C14	C16	1.378597
C14	C15	1.383915
C15	H31	1.084674
C16	H32	1.084263
C17	H34	1.089965
C17	H35	1.090801
C17	H33	1.091035
C18	H37	1.090718
C18	H36	1.089550
C18	H38	1.090972
C19	H39	1.088029
C19	C20	1.507989
C19	H40	1.089964
C20	H42	1.089800
C20	H43	1.090344
C20	H41	1.089149

Solvation input


CPCM Dielectric	-0.02387947Eh
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	-1584.18497484	Eh
Nuclear Repulsion	2025.21947565	Eh
Electronic Energy	-3609.40445049	Eh
One Electron Energy	-6199.34669561	Eh
Two Electron Energy	2589.94224512	Eh
Potential Energy	-3163.09890496	Eh
Kinetic Energy	1578.91393012	Eh
Virial Ratio	2.00333840
Dispersion correction	-0.022092994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.45341	12.58497	1.13155
y	11.02974	-11.13090	-0.10116
z	-17.46464	15.25145	-2.21320
μ [Debye]			6.32335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18497484	Eh
Final Single Point Energy	-1584.20706783
CPCM Dielectric	-0.02387947	Eh
Nuclear Repulsion	2025.21947565	Eh
Dispersion correction	-0.022092994	Eh

Report data

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