Tebupirimfos_CONF344_water

Title:	Tebupirimfos_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392829
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_CONF344_water
S	1.645697	-0.573320	2.259713
P	1.803849	0.056065	0.458464
O	3.094261	0.939495	0.229276
O	0.642012	1.072096	-0.062294
O	1.724830	-1.044555	-0.693326
N	-2.747223	0.532581	1.062718
N	-2.541236	-0.241916	-1.146719
C	-4.705689	-0.424759	-0.064081
C	-5.409016	0.339669	-1.191625
C	-5.405525	-0.116366	1.255800
C	-4.796715	-1.931053	-0.335358
C	-3.244668	-0.020203	-0.036311
C	3.483347	1.532715	-1.051304
C	-0.672356	0.678705	-0.047170
C	-1.467887	0.882292	1.060748
C	-1.265199	0.099722	-1.154708
C	3.189760	3.015069	-1.002183
C	4.951315	1.231355	-1.241970
C	2.193566	-2.398979	-0.517166
C	3.697908	-2.491165	-0.485648
H	-6.466346	0.070533	-1.219780
H	-4.981526	0.109595	-2.167079
H	-5.345908	1.419173	-1.041044
H	-6.450360	-0.424389	1.188400
H	-4.959502	-0.651989	2.094054
H	-5.391151	0.947954	1.491054
H	-4.357260	-2.199240	-1.295571
H	-5.842612	-2.242858	-0.350376
H	-4.290271	-2.507152	0.441480
H	2.909044	1.065900	-1.855021
H	-1.071229	1.342920	1.958501
H	-0.700095	-0.079409	-2.063115
H	3.735571	3.498613	-0.190794
H	3.505376	3.475401	-1.938415
H	2.126921	3.218054	-0.877140
H	5.139487	0.158026	-1.273013
H	5.551167	1.669238	-0.442828
H	5.289430	1.656243	-2.186878
H	1.752955	-2.812843	0.391324
H	1.786520	-2.942759	-1.367382
H	4.122255	-2.004430	0.392964
H	3.982818	-3.542880	-0.446493
H	4.146457	-2.057672	-1.379351

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	1.914585
P2	O4	1.628918
P2	O5	1.595064
P2	O3	1.580550
O3	C13	1.463961
O4	C14	1.372060
O5	C19	1.444026
N6	C12	1.326984
N6	C15	1.326274
N7	C12	1.333034
N7	C16	1.321004
C8	C12	1.516252
C8	C10	1.525438
C8	C11	1.533231
C8	C9	1.533093
C9	H23	1.091781
C9	H21	1.091409
C9	H22	1.089584
C10	H25	1.090183
C10	H24	1.091376
C10	H26	1.090105
C11	H27	1.089520
C11	H28	1.091489
C11	H29	1.091720
C13	C17	1.511946
C13	H30	1.092566
C13	C18	1.510663
C14	C15	1.379057
C14	C16	1.383230
C15	H31	1.084194
C16	H32	1.084727
C17	H33	1.090906
C17	H35	1.089250
C17	H34	1.089977
C18	H36	1.090141
C18	H38	1.089818
C18	H37	1.090959
C19	C20	1.507493
C19	H40	1.088233
C19	H39	1.091227
C20	H42	1.090326
C20	H43	1.089870
C20	H41	1.090385

Solvation input


CPCM Dielectric	-0.02462603Eh
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	-1584.18654182	Eh
Nuclear Repulsion	2002.24253407	Eh
Electronic Energy	-3586.42907590	Eh
One Electron Energy	-6153.47527293	Eh
Two Electron Energy	2567.04619704	Eh
Potential Energy	-3163.10360312	Eh
Kinetic Energy	1578.91706130	Eh
Virial Ratio	2.00333740
Dispersion correction	-0.021299589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22328	8.57725	1.35397
y	-2.98930	2.86641	-0.12289
z	-12.32687	10.04315	-2.28372
μ [Debye]			6.75550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18654182	Eh
Final Single Point Energy	-1584.20784141
CPCM Dielectric	-0.02462603	Eh
Nuclear Repulsion	2002.24253407	Eh
Dispersion correction	-0.021299589	Eh

Report data

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