Tebupirimfos_CONF430_octanol

Title:	Tebupirimfos_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392977
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_CONF430_octanol
S	1.651181	0.200383	2.365585
P	1.826650	-0.463009	0.579052
O	1.848014	0.612153	-0.592610
O	0.626369	-1.426376	0.035880
O	3.074546	-1.421040	0.398886
N	-2.766455	-0.617932	0.978894
N	-2.380419	0.138590	-1.210629
C	-4.556896	0.559543	-0.222407
C	-5.276045	-0.057290	-1.427170
C	-4.451237	2.076746	-0.419461
C	-5.362070	0.273641	1.041493
C	-3.153012	-0.013767	-0.136342
C	2.384940	1.956295	-0.460704
C	-0.654859	-0.941795	-0.022982
C	-1.524788	-1.078842	1.040952
C	-1.143386	-0.319521	-1.160519
C	3.897139	1.917649	-0.462207
C	1.811325	2.750315	-1.611316
C	3.417290	-2.076348	-0.847286
C	4.917430	-2.158645	-0.945936
H	-5.369308	-1.140589	-1.326784
H	-4.754577	0.150733	-2.361279
H	-6.284362	0.353270	-1.510010
H	-3.946714	2.557284	0.421177
H	-3.906759	2.330343	-1.329281
H	-5.449325	2.512763	-0.496783
H	-6.362946	0.696879	0.936234
H	-4.909760	0.717822	1.928286
H	-5.475657	-0.795324	1.224424
H	2.025360	2.366403	0.487010
H	-1.218060	-1.579942	1.952795
H	-0.525096	-0.201013	-2.044227
H	4.285291	2.934021	-0.381628
H	4.293335	1.354410	0.383826
H	4.282847	1.482898	-1.386143
H	2.137055	3.787921	-1.535076
H	0.720900	2.742311	-1.596662
H	2.150123	2.361858	-2.573267
H	2.968438	-3.070405	-0.833690
H	3.006132	-1.528792	-1.697138
H	5.371396	-1.168477	-0.992846
H	5.347374	-2.701210	-0.103843
H	5.185115	-2.693547	-1.857795

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	1.913786
P2	O4	1.632111
P2	O3	1.590353
P2	O5	1.583517
O3	C13	1.453412
O4	C14	1.371068
O5	C19	1.449085
N6	C15	1.325906
N6	C12	1.325969
N7	C12	1.331993
N7	C16	1.320086
C8	C11	1.525611
C8	C10	1.533590
C8	C12	1.518875
C8	C9	1.532681
C9	H21	1.091930
C9	H22	1.089845
C9	H23	1.091845
C10	H25	1.090202
C10	H26	1.091911
C10	H24	1.091848
C11	H28	1.090084
C11	H27	1.091770
C11	H29	1.090437
C13	C17	1.512693
C13	H30	1.093457
C13	C18	1.511096
C14	C15	1.381128
C14	C16	1.385595
C15	H31	1.084731
C16	H32	1.085019
C17	H33	1.090948
C17	H34	1.090863
C17	H35	1.091530
C18	H36	1.090201
C18	H37	1.090553
C18	H38	1.091344
C19	H39	1.090781
C19	C20	1.505631
C19	H40	1.091383
C20	H41	1.090284
C20	H43	1.090533
C20	H42	1.090114

Solvation input


CPCM Dielectric	-0.02107127Eh
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	-1584.19741906	Eh
Nuclear Repulsion	2006.91657693	Eh
Electronic Energy	-3591.11399599	Eh
One Electron Energy	-6162.71276568	Eh
Two Electron Energy	2571.59876969	Eh
Potential Energy	-3163.09251362	Eh
Kinetic Energy	1578.89509456	Eh
Virial Ratio	2.00335825
Dispersion correction	-0.021359253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.87149	9.23972	1.36824
y	11.40231	-11.23588	0.16643
z	-14.73331	12.60010	-2.13321
μ [Debye]			6.45555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19741906	Eh
Final Single Point Energy	-1584.21877831
CPCM Dielectric	-0.02107127	Eh
Nuclear Repulsion	2006.91657693	Eh
Dispersion correction	-0.021359253	Eh

Report data

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