Tebupirimfos_CONF447_water

Title:	Tebupirimfos_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392787
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_CONF447_water
S	1.421884	0.634080	1.824760
P	1.693803	0.363670	-0.055169
O	2.732835	1.283513	-0.819228
O	0.433792	0.741964	-1.011590
O	2.061536	-1.117945	-0.511351
N	-2.893483	0.979911	0.351125
N	-2.638481	-1.132866	-0.647377
C	-4.792714	-0.528313	0.364052
C	-4.908490	-0.525124	1.893319
C	-5.240532	-1.886149	-0.167172
C	-5.704473	0.557514	-0.218125
C	-3.355152	-0.219227	-0.006172
C	4.141794	1.277561	-0.441010
C	-0.840683	0.391137	-0.643571
C	-1.647923	1.283683	0.039140
C	-1.384235	-0.834027	-0.964201
C	4.940744	1.031074	-1.698295
C	4.456205	2.595332	0.226942
C	2.180970	-2.249114	0.378451
C	3.574341	-2.362591	0.941101
H	-4.629905	0.439138	2.318031
H	-4.271552	-1.289685	2.342708
H	-5.938062	-0.734164	2.189900
H	-4.651870	-2.706307	0.243569
H	-6.281065	-2.055792	0.114672
H	-5.182104	-1.941461	-1.254553
H	-5.637984	0.591320	-1.307405
H	-5.457459	1.546263	0.166466
H	-6.743164	0.348937	0.044032
H	4.325850	0.463325	0.266269
H	-1.277342	2.261661	0.326390
H	-0.806922	-1.585665	-1.491880
H	4.685520	0.071717	-2.148358
H	4.775312	1.818840	-2.434549
H	6.003448	1.014739	-1.457334
H	3.857881	2.734437	1.127121
H	4.276588	3.434344	-0.446586
H	5.506333	2.615542	0.517949
H	1.437803	-2.174484	1.173125
H	1.932631	-3.114593	-0.233313
H	3.647622	-3.278511	1.528311
H	4.322652	-2.412392	0.149884
H	3.812625	-1.525426	1.597636

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	1.918644
P2	O4	1.626492
P2	O5	1.593271
P2	O3	1.584135
O3	C13	1.458852
O4	C14	1.372153
O5	C19	1.444145
N6	C12	1.333691
N6	C15	1.319482
N7	C16	1.327711
N7	C12	1.326460
C8	C9	1.533647
C8	C10	1.525273
C8	C12	1.516306
C8	C11	1.532728
C9	H21	1.089858
C9	H23	1.091639
C9	H22	1.091876
C10	H25	1.091295
C10	H26	1.090353
C10	H24	1.089904
C11	H29	1.091380
C11	H27	1.091831
C11	H28	1.089289
C13	H30	1.094121
C13	C18	1.510475
C13	C17	1.509915
C14	C15	1.383607
C14	C16	1.378143
C15	H31	1.084566
C16	H32	1.084756
C17	H34	1.090877
C17	H35	1.089802
C17	H33	1.089982
C18	H38	1.089891
C18	H36	1.089800
C18	H37	1.090799
C19	H39	1.090584
C19	C20	1.506962
C19	H40	1.088568
C20	H41	1.090456
C20	H43	1.090258
C20	H42	1.090171

Solvation input


CPCM Dielectric	-0.02395183Eh
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	-1584.18501154	Eh
Nuclear Repulsion	1994.05715877	Eh
Electronic Energy	-3578.24217031	Eh
One Electron Energy	-6137.21847817	Eh
Two Electron Energy	2558.97630785	Eh
Potential Energy	-3163.11291951	Eh
Kinetic Energy	1578.92790796	Eh
Virial Ratio	2.00332954
Dispersion correction	-0.021061023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58370	5.49295	1.90924
y	-6.82419	5.82683	-0.99736
z	2.11179	-2.52242	-0.41063
μ [Debye]			5.57376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18501154	Eh
Final Single Point Energy	-1584.20607257
CPCM Dielectric	-0.02395183	Eh
Nuclear Repulsion	1994.05715877	Eh
Dispersion correction	-0.021061023	Eh

Report data

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