Tebupirimfos_CONF222_octanol

Title:	Tebupirimfos_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393037
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_CONF222_octanol
S	1.827690	0.415841	1.912911
P	1.932856	0.123918	0.019757
O	3.185988	0.704194	-0.755825
O	0.727069	0.783655	-0.856753
O	1.876078	-1.375283	-0.499121
N	-2.591649	0.834938	0.558021
N	-2.432608	-0.955758	-0.953399
C	-4.522862	-0.642937	0.238848
C	-5.212463	0.344121	1.175857
C	-4.472005	-2.024105	0.905206
C	-5.317999	-0.738654	-1.067304
C	-3.099503	-0.217782	-0.068175
C	3.901589	1.908055	-0.361679
C	-0.568264	0.436708	-0.583079
C	-1.332902	1.163361	0.307129
C	-1.178096	-0.636097	-1.212248
C	5.240474	1.849884	-1.060421
C	3.100565	3.139916	-0.722701
C	2.157613	-2.523853	0.329716
C	0.886167	-3.104051	0.892489
H	-5.272782	1.344234	0.744602
H	-4.703139	0.427320	2.136078
H	-6.232324	0.007430	1.371618
H	-3.903290	-1.999425	1.837169
H	-5.481726	-2.363984	1.144269
H	-4.015789	-2.769690	0.253023
H	-6.343253	-1.049362	-0.857412
H	-4.885138	-1.465573	-1.754285
H	-5.364327	0.223936	-1.580788
H	4.051909	1.867968	0.720620
H	-0.925218	2.029516	0.817655
H	-0.644375	-1.236060	-1.942163
H	5.845919	2.703275	-0.754899
H	5.788992	0.944357	-0.799370
H	5.129492	1.889055	-2.145339
H	3.681121	4.031213	-0.482770
H	2.167594	3.203004	-0.161292
H	2.869432	3.166102	-1.788607
H	2.660607	-3.234138	-0.325281
H	2.853845	-2.253820	1.125300
H	1.127581	-3.997283	1.470429
H	0.383002	-2.401747	1.557187
H	0.193927	-3.396791	0.102568

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	1.918414
P2	O4	1.630167
P2	O5	1.587470
P2	O3	1.583852
O3	C13	1.454894
O4	C14	1.368633
O5	C19	1.444107
N6	C15	1.324859
N6	C12	1.325993
N7	C16	1.320222
N7	C12	1.331533
C8	C10	1.534355
C8	C11	1.532135
C8	C12	1.516895
C8	C9	1.525719
C9	H21	1.090800
C9	H22	1.090118
C9	H23	1.091696
C10	H26	1.090584
C10	H25	1.091882
C10	H24	1.092063
C11	H28	1.089827
C11	H27	1.091668
C11	H29	1.091967
C13	C18	1.513095
C13	H30	1.093423
C13	C17	1.511369
C14	C16	1.385157
C14	C15	1.380278
C15	H31	1.084927
C16	H32	1.085168
C17	H33	1.090038
C17	H34	1.090412
C17	H35	1.091283
C18	H36	1.090423
C18	H37	1.090686
C18	H38	1.090992
C19	C20	1.506625
C19	H39	1.089279
C19	H40	1.091151
C20	H43	1.090352
C20	H42	1.090059
C20	H41	1.090944

Solvation input


CPCM Dielectric	-0.01838049Eh
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	-1584.19633983	Eh
Nuclear Repulsion	2014.97431887	Eh
Electronic Energy	-3599.17065871	Eh
One Electron Energy	-6179.10192813	Eh
Two Electron Energy	2579.93126942	Eh
Potential Energy	-3163.12513353	Eh
Kinetic Energy	1578.92879370	Eh
Virial Ratio	2.00333615
Dispersion correction	-0.021335641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.34995	13.62689	1.27694
y	-4.20771	3.96816	-0.23955
z	-0.01888	-0.49347	-0.51235
μ [Debye]			3.54986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19633983	Eh
Final Single Point Energy	-1584.21767547
CPCM Dielectric	-0.01838049	Eh
Nuclear Repulsion	2014.97431887	Eh
Dispersion correction	-0.021335641	Eh

Report data

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