Tebupirimfos_CONF22_water

Title:	Tebupirimfos_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392861
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_CONF22_water
S	1.887105	-0.031344	1.965795
P	1.995768	-0.231480	0.061641
O	2.100969	1.071290	-0.832947
O	0.708404	-0.927046	-0.648290
O	3.158804	-1.147336	-0.507440
N	-2.327018	0.873645	0.224625
N	-2.852445	-1.288060	-0.515459
C	-4.666150	0.233972	0.140304
C	-4.898504	0.527739	1.627083
C	-5.565744	-0.923326	-0.283771
C	-5.025799	1.473992	-0.686484
C	-3.199105	-0.087887	-0.066148
C	3.048405	2.142283	-0.552334
C	-0.594415	-0.594515	-0.411041
C	-1.038725	0.634753	0.051590
C	-1.563339	-1.541751	-0.680693
C	3.670277	2.528584	-1.874465
C	2.307093	3.280554	0.110733
C	3.709666	-2.267394	0.219019
C	2.765691	-3.442436	0.272715
H	-4.310865	1.379389	1.969117
H	-4.640401	-0.332466	2.247939
H	-5.950853	0.758818	1.801604
H	-5.455139	-1.163667	-1.341566
H	-5.369116	-1.829907	0.288554
H	-6.608509	-0.648295	-0.116965
H	-6.082852	1.713500	-0.557946
H	-4.850960	1.307989	-1.751273
H	-4.449526	2.347153	-0.382339
H	3.824821	1.765309	0.119596
H	-0.362457	1.449803	0.281526
H	-1.287364	-2.524600	-1.047913
H	4.189430	1.686973	-2.332940
H	2.915304	2.895180	-2.571850
H	4.397094	3.325042	-1.717728
H	2.997613	4.101996	0.301978
H	1.877911	2.976072	1.065179
H	1.507618	3.654740	-0.530449
H	4.619853	-2.521638	-0.320143
H	3.990910	-1.941071	1.221599
H	3.281865	-4.283356	0.736515
H	1.879674	-3.231991	0.872607
H	2.450460	-3.751763	-0.723374

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	1.917724
P2	O4	1.626383
P2	O3	1.583845
P2	O5	1.585969
O3	C13	1.457191
O4	C14	1.365358
O5	C19	1.444203
N6	C15	1.321631
N6	C12	1.330274
N7	C16	1.324181
N7	C12	1.327580
C8	C11	1.533159
C8	C9	1.533232
C8	C10	1.525925
C8	C12	1.516060
C9	H21	1.089777
C9	H23	1.091464
C9	H22	1.091802
C10	H26	1.091249
C10	H25	1.090003
C10	H24	1.090380
C11	H28	1.091742
C11	H27	1.091443
C11	H29	1.089498
C13	C17	1.511285
C13	H30	1.093810
C13	C18	1.511576
C14	C16	1.381587
C14	C15	1.386556
C15	H31	1.083751
C16	H32	1.084899
C17	H35	1.089576
C17	H33	1.089967
C17	H34	1.091202
C18	H38	1.091004
C18	H36	1.090027
C18	H37	1.089896
C19	C20	1.508209
C19	H39	1.088015
C19	H40	1.091216
C20	H41	1.090272
C20	H42	1.090497
C20	H43	1.089609

Solvation input


CPCM Dielectric	-0.02175168Eh
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	-1584.18518364	Eh
Nuclear Repulsion	1998.58804760	Eh
Electronic Energy	-3582.77323124	Eh
One Electron Energy	-6146.36689957	Eh
Two Electron Energy	2563.59366833	Eh
Potential Energy	-3163.11271243	Eh
Kinetic Energy	1578.92752879	Eh
Virial Ratio	2.00332989
Dispersion correction	-0.020711090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57147	14.33309	1.76162
y	6.83346	-6.83353	-0.00006
z	-2.53654	1.84539	-0.69115
μ [Debye]			4.80997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18518364	Eh
Final Single Point Energy	-1584.20589473
CPCM Dielectric	-0.02175168	Eh
Nuclear Repulsion	1998.5880476	Eh
Dispersion correction	-0.020711090	Eh

Report data

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