Tebupirimfos_CONF343_water

Title:	Tebupirimfos_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392830
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_CONF343_water
S	1.592344	-0.272604	2.331909
P	1.787186	0.151381	0.474285
O	3.064640	1.028923	0.171563
O	0.612712	1.071784	-0.178888
O	1.762621	-1.072166	-0.546480
N	-2.518211	-0.392936	-1.224230
N	-2.783915	0.538885	0.917099
C	-4.703916	-0.525405	-0.118206
C	-4.897652	-1.507842	1.042961
C	-5.131384	-1.200853	-1.418153
C	-5.578827	0.712522	0.109839
C	-3.248229	-0.104826	-0.153936
C	3.496613	1.454514	-1.158598
C	-0.690858	0.647388	-0.159421
C	-1.244592	-0.023528	-1.228805
C	-1.517502	0.913476	0.918028
C	3.177984	2.924613	-1.315578
C	4.976834	1.161660	-1.253794
C	2.242406	-2.387579	-0.197201
C	3.745428	-2.443345	-0.085729
H	-4.272962	-2.394906	0.921956
H	-5.937357	-1.837178	1.082658
H	-4.656432	-1.052856	2.003367
H	-4.560750	-2.107361	-1.620246
H	-6.183238	-1.483214	-1.348278
H	-5.026155	-0.539080	-2.278329
H	-5.355139	1.201137	1.057412
H	-6.631331	0.424652	0.125758
H	-5.448724	1.445945	-0.688250
H	2.961900	0.874192	-1.914167
H	-0.657874	-0.257883	-2.110391
H	-1.149790	1.447441	1.787287
H	3.520812	3.267717	-2.291463
H	2.107458	3.117711	-1.254469
H	3.683799	3.519379	-0.553650
H	5.537784	1.712928	-0.497158
H	5.344498	1.468083	-2.232820
H	5.185923	0.097988	-1.137794
H	1.767167	-2.705272	0.732628
H	1.884774	-3.033787	-0.996269
H	4.229813	-2.096918	-0.998369
H	4.116571	-1.855810	0.754422
H	4.046493	-3.477759	0.080494

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	1.915331
P2	O4	1.628854
P2	O3	1.579117
P2	O5	1.593622
O3	C13	1.461868
O4	C14	1.371053
O5	C19	1.443087
N6	C12	1.327201
N6	C15	1.326118
N7	C16	1.320652
N7	C12	1.333067
C8	C9	1.533305
C8	C10	1.526048
C8	C12	1.515648
C8	C11	1.532950
C9	H23	1.089761
C9	H22	1.091341
C9	H21	1.091679
C10	H26	1.090376
C10	H25	1.091333
C10	H24	1.090056
C11	H28	1.091278
C11	H29	1.091688
C11	H27	1.089346
C13	C18	1.511913
C13	C17	1.512401
C13	H30	1.092509
C14	C15	1.378525
C14	C16	1.383850
C15	H31	1.084599
C16	H32	1.084409
C17	H33	1.089772
C17	H34	1.089517
C17	H35	1.090931
C18	H36	1.091357
C18	H37	1.089754
C18	H38	1.090217
C19	C20	1.508181
C19	H40	1.088115
C19	H39	1.091496
C20	H43	1.090084
C20	H42	1.090320
C20	H41	1.089749

Solvation input


CPCM Dielectric	-0.02446222Eh
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	-1584.18629143	Eh
Nuclear Repulsion	2002.25684712	Eh
Electronic Energy	-3586.44313855	Eh
One Electron Energy	-6153.49608105	Eh
Two Electron Energy	2567.05294250	Eh
Potential Energy	-3163.11010758	Eh
Kinetic Energy	1578.92381616	Eh
Virial Ratio	2.00333295
Dispersion correction	-0.021292112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81316	8.24113	1.42797
y	-4.47654	4.12961	-0.34693
z	-11.46916	9.32302	-2.14614
μ [Debye]			6.61130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18629143	Eh
Final Single Point Energy	-1584.20758354
CPCM Dielectric	-0.02446222	Eh
Nuclear Repulsion	2002.25684712	Eh
Dispersion correction	-0.021292112	Eh

Report data

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