Tebupirimfos_CONF78_water

Title:	Tebupirimfos_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392757
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_CONF78_water
S	1.786437	-0.490118	1.976459
P	1.940507	-0.348071	0.069516
O	1.911189	1.106059	-0.562976
O	0.741018	-1.049728	-0.785438
O	3.194828	-1.030125	-0.625104
N	-2.415265	0.685433	-1.056526
N	-2.607834	-0.999251	0.571254
C	-4.545363	0.422981	0.074340
C	-4.570757	1.889380	0.520403
C	-5.233165	-0.430945	1.135279
C	-5.304577	0.279133	-1.249731
C	-3.103962	0.004899	-0.140518
C	2.432298	2.291692	0.103157
C	-0.560327	-0.678172	-0.554470
C	-1.153909	0.352292	-1.262815
C	-1.342392	-1.340228	0.368985
C	3.942710	2.312028	0.021296
C	1.784033	3.473821	-0.579158
C	3.862735	-2.189754	-0.078305
C	3.068600	-3.456235	-0.273626
H	-5.600873	2.210587	0.683030
H	-4.130772	2.548796	-0.226986
H	-4.027965	2.029309	1.457105
H	-6.266301	-0.098797	1.248279
H	-5.254232	-1.486102	0.863350
H	-4.751738	-0.343798	2.109115
H	-6.347527	0.570104	-1.113463
H	-5.291961	-0.753087	-1.604992
H	-4.882640	0.910948	-2.030494
H	2.116437	2.252265	1.148956
H	-0.604628	0.904889	-2.017289
H	-0.945208	-2.167606	0.946211
H	4.393462	1.478877	0.561680
H	4.282593	2.282680	-1.014581
H	4.315254	3.231735	0.472320
H	2.086340	3.545835	-1.624787
H	2.088881	4.391396	-0.076621
H	0.696403	3.411475	-0.532546
H	4.809411	-2.236399	-0.612405
H	4.077095	-2.014621	0.977243
H	2.144174	-3.456204	0.304244
H	2.827816	-3.620981	-1.323350
H	3.669080	-4.299417	0.068367

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	1.918423
P2	O3	1.586001
P2	O4	1.631577
P2	O5	1.587771
O3	C13	1.456370
O4	C14	1.372916
O5	C19	1.445624
N6	C15	1.320817
N6	C12	1.332854
N7	C16	1.326093
N7	C12	1.327057
C8	C11	1.533056
C8	C9	1.532952
C8	C12	1.516111
C8	C10	1.525730
C9	H22	1.089498
C9	H21	1.091220
C9	H23	1.091611
C10	H25	1.089837
C10	H26	1.089827
C10	H24	1.091083
C11	H29	1.089409
C11	H27	1.091319
C11	H28	1.091718
C13	C17	1.512765
C13	H30	1.093169
C13	C18	1.511036
C14	C16	1.379389
C14	C15	1.384178
C15	H31	1.084576
C16	H32	1.084204
C17	H35	1.089987
C17	H33	1.090565
C17	H34	1.090607
C18	H38	1.090412
C18	H36	1.090833
C18	H37	1.089688
C19	H40	1.091239
C19	C20	1.507572
C19	H39	1.087949
C20	H42	1.089513
C20	H43	1.090179
C20	H41	1.090182

Solvation input


CPCM Dielectric	-0.02128514Eh
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	-1584.18669398	Eh
Nuclear Repulsion	2011.41154156	Eh
Electronic Energy	-3595.59823553	Eh
One Electron Energy	-6172.12963443	Eh
Two Electron Energy	2576.53139890	Eh
Potential Energy	-3163.10919698	Eh
Kinetic Energy	1578.92250301	Eh
Virial Ratio	2.00333404
Dispersion correction	-0.020972615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.73862	13.20867	1.47005
y	9.15012	-8.86045	0.28967
z	-1.58797	1.02412	-0.56385
μ [Debye]			4.06916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18669398	Eh
Final Single Point Energy	-1584.20766659
CPCM Dielectric	-0.02128514	Eh
Nuclear Repulsion	2011.41154156	Eh
Dispersion correction	-0.020972615	Eh

Report data

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