Tebupirimfos_CONF310_water

Title:	Tebupirimfos_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392840
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_CONF310_water
S	1.387720	-1.215727	1.938222
P	1.934064	-0.358438	0.316714
O	2.399579	1.140779	0.506230
O	0.776556	-0.305454	-0.839281
O	3.120713	-0.998230	-0.519944
N	-2.780859	-0.673004	-1.125530
N	-2.346237	0.920686	0.541225
C	-4.660840	0.354515	0.066942
C	-5.019499	1.839491	0.168792
C	-4.966256	-0.337319	1.402384
C	-5.507856	-0.282388	-1.032361
C	-3.177889	0.196019	-0.203961
C	2.765813	2.014415	-0.612762
C	-0.550892	-0.120367	-0.578595
C	-1.478765	-0.836683	-1.306986
C	-1.046271	0.774266	0.356763
C	1.864690	3.225719	-0.554518
C	4.233011	2.347828	-0.477821
C	3.184330	-2.419629	-0.788356
C	4.227852	-3.066295	0.084808
H	-6.089762	1.948668	0.350735
H	-4.786076	2.370035	-0.756404
H	-4.493655	2.335193	0.982892
H	-4.409341	0.111368	2.225617
H	-6.029328	-0.252168	1.635010
H	-4.717409	-1.399576	1.366397
H	-6.564540	-0.127589	-0.808126
H	-5.343739	-1.356169	-1.114448
H	-5.310445	0.163783	-2.008202
H	2.599928	1.488357	-1.555737
H	-1.161887	-1.550645	-2.059925
H	-0.392590	1.392390	0.962607
H	1.990922	3.769812	0.382594
H	2.114275	3.901341	-1.372524
H	0.815059	2.949507	-0.660653
H	4.851710	1.451704	-0.521900
H	4.437753	2.869919	0.457723
H	4.532035	2.998991	-1.299116
H	2.206753	-2.882640	-0.639750
H	3.436060	-2.510824	-1.843889
H	5.207320	-2.610810	-0.060833
H	3.962228	-2.999240	1.139443
H	4.307336	-4.121405	-0.176732

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	1.913825
P2	O4	1.636752
P2	O3	1.581225
P2	O5	1.586653
O3	C13	1.466121
O4	C14	1.365406
O5	C19	1.447918
N6	C15	1.324827
N6	C12	1.327450
N7	C16	1.321127
N7	C12	1.331199
C8	C12	1.515801
C8	C9	1.531066
C8	C10	1.534705
C8	C11	1.526941
C9	H21	1.091094
C9	H22	1.091765
C9	H23	1.088573
C10	H24	1.090498
C10	H26	1.091609
C10	H25	1.091553
C11	H27	1.091249
C11	H28	1.089348
C11	H29	1.091011
C13	C17	1.510852
C13	H30	1.092454
C13	C18	1.510643
C14	C15	1.380076
C14	C16	1.385880
C15	H31	1.084929
C16	H32	1.084630
C17	H33	1.090940
C17	H34	1.089904
C17	H35	1.090542
C18	H37	1.090752
C18	H36	1.089848
C18	H38	1.089933
C19	H40	1.088960
C19	H39	1.091842
C19	C20	1.506496
C20	H41	1.089970
C20	H42	1.089636
C20	H43	1.089944

Solvation input


CPCM Dielectric	-0.02544910Eh
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	-1584.18602402	Eh
Nuclear Repulsion	1999.50344064	Eh
Electronic Energy	-3583.68946466	Eh
One Electron Energy	-6147.91029820	Eh
Two Electron Energy	2564.22083354	Eh
Potential Energy	-3163.09614291	Eh
Kinetic Energy	1578.91011890	Eh
Virial Ratio	2.00334149
Dispersion correction	-0.021081257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.17092	11.57401	1.40309
y	7.60164	-7.24354	0.35810
z	-5.58995	3.55558	-2.03437
μ [Debye]			6.34715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18602402	Eh
Final Single Point Energy	-1584.20710527
CPCM Dielectric	-0.0254491	Eh
Nuclear Repulsion	1999.50344064	Eh
Dispersion correction	-0.021081257	Eh

Report data

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