Tebupirimfos_CONF354_water

Title:	Tebupirimfos_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392828
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_CONF354_water
S	2.008452	-0.095968	2.361071
P	1.983593	0.317395	0.490511
O	3.207004	1.198701	0.022888
O	0.745098	1.260996	-0.005915
O	1.886546	-0.907052	-0.522811
N	-2.546092	0.243732	1.086340
N	-2.331584	-0.185530	-1.215174
C	-4.420851	-0.773255	-0.072299
C	-5.388125	0.262448	0.509956
C	-4.423621	-2.027653	0.810327
C	-4.885015	-1.153605	-1.474654
C	-3.017397	-0.199898	-0.078722
C	3.476649	1.560758	-1.370814
C	-0.529378	0.754319	-0.019961
C	-1.313711	0.719442	1.119612
C	-1.089858	0.278134	-1.186403
C	3.274698	3.050811	-1.516166
C	4.887643	1.116347	-1.675377
C	1.811492	-2.295348	-0.127883
C	0.382810	-2.747804	0.028073
H	-5.135079	0.523662	1.536832
H	-6.403870	-0.136958	0.509096
H	-5.392303	1.179958	-0.081821
H	-4.145163	-1.799046	1.839030
H	-5.421523	-2.469834	0.825556
H	-3.731633	-2.782919	0.432144
H	-5.897785	-1.556520	-1.420387
H	-4.251619	-1.916226	-1.927104
H	-4.909560	-0.294897	-2.146157
H	2.780921	1.032623	-2.026720
H	-0.942568	1.093020	2.067285
H	-0.533151	0.285540	-2.117376
H	3.493989	3.346119	-2.542320
H	2.246636	3.341360	-1.301613
H	3.941167	3.608012	-0.856502
H	5.132766	1.364448	-2.707912
H	5.000765	0.038920	-1.555465
H	5.608862	1.617666	-1.028807
H	2.312571	-2.843908	-0.923469
H	2.376005	-2.445288	0.792861
H	-0.180703	-2.628401	-0.897018
H	0.376496	-3.807236	0.287248
H	-0.130363	-2.207815	0.824755

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	1.915850
P2	O5	1.592328
P2	O4	1.634225
P2	O3	1.578641
O3	C13	1.464991
O4	C14	1.371571
O5	C19	1.445326
N6	C15	1.321427
N6	C12	1.332781
N7	C16	1.325781
N7	C12	1.327429
C8	C10	1.533803
C8	C11	1.525357
C8	C12	1.516068
C8	C9	1.532097
C9	H21	1.089376
C9	H23	1.091807
C9	H22	1.091450
C10	H24	1.089968
C10	H25	1.091588
C10	H26	1.091923
C11	H28	1.089721
C11	H29	1.090366
C11	H27	1.091324
C13	H30	1.092326
C13	C17	1.510685
C13	C18	1.510352
C14	C16	1.378941
C14	C15	1.383843
C15	H31	1.084155
C16	H32	1.084753
C17	H34	1.089662
C17	H33	1.090086
C17	H35	1.090784
C18	H36	1.089848
C18	H38	1.090656
C18	H37	1.089965
C19	C20	1.506709
C19	H39	1.088557
C19	H40	1.090379
C20	H41	1.089769
C20	H42	1.090691
C20	H43	1.090705

Solvation input


CPCM Dielectric	-0.02412761Eh
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	-1584.18598514	Eh
Nuclear Repulsion	2028.27691999	Eh
Electronic Energy	-3612.46290513	Eh
One Electron Energy	-6205.26543060	Eh
Two Electron Energy	2592.80252548	Eh
Potential Energy	-3163.10262817	Eh
Kinetic Energy	1578.91664304	Eh
Virial Ratio	2.00333731
Dispersion correction	-0.022587635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85707	15.46965	0.61257
y	-7.73644	7.23011	-0.50633
z	-12.67022	10.49109	-2.17913
μ [Debye]			5.89579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18598514	Eh
Final Single Point Energy	-1584.20857277
CPCM Dielectric	-0.02412761	Eh
Nuclear Repulsion	2028.27691999	Eh
Dispersion correction	-0.022587635	Eh

Report data

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