Tebupirimfos_CONF125_water

Title:	Tebupirimfos_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392905
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_CONF125_water
S	1.709753	1.277746	1.631156
P	1.774295	0.664731	-0.189607
O	2.813959	1.295224	-1.202388
O	0.467883	1.026469	-1.094338
O	1.905147	-0.910496	-0.385725
N	-2.454899	-1.094148	-1.048233
N	-2.723459	0.606320	0.552527
C	-4.503718	-1.025034	0.297413
C	-4.494672	-1.352030	1.794799
C	-4.857127	-2.288477	-0.481509
C	-5.560305	0.049202	0.013482
C	-3.143845	-0.480730	-0.094744
C	4.229273	1.538092	-0.946982
C	-0.754329	0.509564	-0.737979
C	-1.261087	-0.609807	-1.363492
C	-1.541066	1.102112	0.234505
C	4.414730	2.857707	-0.232036
C	4.900814	0.378082	-0.243733
C	1.967988	-1.874690	0.687045
C	0.596036	-2.367575	1.067580
H	-5.466882	-1.747912	2.093907
H	-4.293833	-0.470716	2.403007
H	-3.742451	-2.106517	2.032978
H	-4.903346	-2.112837	-1.556203
H	-4.145091	-3.094564	-0.303397
H	-5.839401	-2.642468	-0.163884
H	-6.550280	-0.319979	0.286987
H	-5.585548	0.311815	-1.045873
H	-5.375872	0.959994	0.582505
H	4.638433	1.619851	-1.953835
H	-0.701790	-1.117322	-2.141813
H	-1.214636	1.998040	0.750283
H	4.061160	2.817936	0.797370
H	5.476261	3.104066	-0.214952
H	3.896648	3.665144	-0.748737
H	4.550029	0.253526	0.782039
H	5.971612	0.575951	-0.198266
H	4.764569	-0.558989	-0.782212
H	2.584067	-2.685674	0.302398
H	2.483003	-1.439362	1.544084
H	-0.028481	-1.566218	1.464873
H	0.084318	-2.822579	0.219945
H	0.696799	-3.127935	1.842811

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	1.922272
P2	O3	1.582450
P2	O4	1.629756
P2	O5	1.592773
O3	C13	1.458537
O4	C14	1.374040
O5	C19	1.443764
N6	C15	1.326334
N6	C12	1.326676
N7	C12	1.333177
N7	C16	1.320985
C8	C9	1.532701
C8	C10	1.525748
C8	C12	1.516347
C8	C11	1.533289
C9	H23	1.091703
C9	H21	1.091504
C9	H22	1.089480
C10	H26	1.091356
C10	H25	1.090181
C10	H24	1.089932
C11	H27	1.091398
C11	H28	1.091712
C11	H29	1.089654
C13	C17	1.512259
C13	H30	1.089885
C13	C18	1.513654
C14	C15	1.378790
C14	C16	1.384122
C15	H31	1.084513
C16	H32	1.084099
C17	H33	1.089160
C17	H34	1.089877
C17	H35	1.089653
C18	H37	1.089875
C18	H38	1.089323
C18	H36	1.091225
C19	H40	1.090535
C19	C20	1.506650
C19	H39	1.088670
C20	H41	1.090888
C20	H43	1.090543
C20	H42	1.089665

Solvation input


CPCM Dielectric	-0.02209595Eh
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	-1584.18173340	Eh
Nuclear Repulsion	2032.27793144	Eh
Electronic Energy	-3616.45966484	Eh
One Electron Energy	-6213.76293088	Eh
Two Electron Energy	2597.30326604	Eh
Potential Energy	-3163.10835084	Eh
Kinetic Energy	1578.92661744	Eh
Virial Ratio	2.00332828
Dispersion correction	-0.022774212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12831	10.82672	1.69841
y	-12.02505	11.05645	-0.96860
z	5.53824	-5.84095	-0.30271
μ [Debye]			5.02892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1817334	Eh
Final Single Point Energy	-1584.20450761
CPCM Dielectric	-0.02209595	Eh
Nuclear Repulsion	2032.27793144	Eh
Dispersion correction	-0.022774212	Eh

Report data

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