Tebupirimfos_CONF212_octanol

Title:	Tebupirimfos_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393047
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_CONF212_octanol
S	1.570352	-0.117158	1.915104
P	1.819797	-0.409832	0.034920
O	1.960331	0.863696	-0.896930
O	0.596998	-1.185019	-0.712725
O	3.034390	-1.317371	-0.427844
N	-2.715310	-0.883432	0.678877
N	-2.544206	0.531945	-1.188159
C	-4.640659	0.464759	0.086487
C	-5.556000	-0.764400	0.101061
C	-5.123972	1.441331	-0.981233
C	-4.689613	1.148647	1.458866
C	-3.214769	0.015451	-0.168262
C	2.572588	2.114715	-0.483998
C	-0.692874	-0.767513	-0.523797
C	-1.466931	-1.273851	0.507506
C	-1.287268	0.148224	-1.367401
C	4.078429	1.971540	-0.437424
C	2.106462	3.155180	-1.476434
C	3.456600	-2.486123	0.308651
C	4.636271	-2.163535	1.189907
H	-5.533814	-1.292494	-0.854516
H	-6.588172	-0.460420	0.285753
H	-5.272490	-1.470469	0.881505
H	-4.513905	2.344226	-1.020347
H	-5.121202	0.995912	-1.977026
H	-6.148827	1.745039	-0.759885
H	-4.379837	0.472554	2.256309
H	-5.706822	1.479070	1.678075
H	-4.042411	2.027597	1.493315
H	2.192923	2.361564	0.511329
H	-1.067944	-2.012798	1.194557
H	-0.747076	0.573090	-2.207250
H	4.400443	1.259249	0.323838
H	4.477972	1.654144	-1.401796
H	4.526398	2.933865	-0.188056
H	1.018121	3.222282	-1.501002
H	2.464442	2.936327	-2.483849
H	2.492385	4.132838	-1.188315
H	2.628221	-2.893219	0.892456
H	3.719296	-3.224661	-0.447904
H	4.368497	-1.454522	1.972951
H	4.985094	-3.078247	1.670844
H	5.464753	-1.752568	0.611986

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	1.919107
P2	O4	1.629456
P2	O3	1.584288
P2	O5	1.585249
O3	C13	1.452728
O4	C14	1.368859
O5	C19	1.444530
N6	C15	1.319184
N6	C12	1.332327
N7	C12	1.325372
N7	C16	1.326372
C8	C11	1.534120
C8	C10	1.525552
C8	C12	1.516554
C8	C9	1.532610
C9	H22	1.091739
C9	H21	1.092018
C9	H23	1.089956
C10	H26	1.091587
C10	H24	1.090381
C10	H25	1.090876
C11	H27	1.090403
C11	H28	1.091763
C11	H29	1.092067
C13	H30	1.093506
C13	C17	1.513349
C13	C18	1.511546
C14	C16	1.379691
C14	C15	1.385326
C15	H31	1.085022
C16	H32	1.085203
C17	H33	1.091133
C17	H35	1.090381
C17	H34	1.091049
C18	H37	1.091298
C18	H36	1.090684
C18	H38	1.089846
C19	H39	1.092139
C19	H40	1.089414
C19	C20	1.507415
C20	H42	1.090723
C20	H41	1.089752
C20	H43	1.090536

Solvation input


CPCM Dielectric	-0.01876241Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19672087	Eh
Nuclear Repulsion	2003.53841471	Eh
Electronic Energy	-3587.73513559	Eh
One Electron Energy	-6156.29703834	Eh
Two Electron Energy	2568.56190276	Eh
Potential Energy	-3163.12426704	Eh
Kinetic Energy	1578.92754617	Eh
Virial Ratio	2.00333719
Dispersion correction	-0.020833645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48337	9.00283	1.51946
y	10.25272	-10.25236	0.00037
z	-0.42817	-0.07128	-0.49945
μ [Debye]			4.06546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19672087	Eh
Final Single Point Energy	-1584.21755452
CPCM Dielectric	-0.01876241	Eh
Nuclear Repulsion	2003.53841471	Eh
Dispersion correction	-0.020833645	Eh

Report data

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