Tebupirimfos_CONF55_octanol

Title:	Tebupirimfos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392948
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_CONF55_octanol
S	1.550456	0.786403	1.853858
P	1.807906	-0.062557	0.153511
O	3.001642	0.427661	-0.763694
O	0.576185	0.093316	-0.895659
O	1.994480	-1.640417	0.136936
N	-2.572137	-0.970851	0.559947
N	-2.953276	0.671398	-1.069340
C	-4.864112	-0.312531	0.120991
C	-5.119543	0.081206	1.580706
C	-5.290757	-1.769354	-0.094452
C	-5.683215	0.590635	-0.795866
C	-3.377300	-0.189955	-0.154840
C	3.361346	1.832198	-0.918533
C	-0.745933	-0.020752	-0.587069
C	-1.270567	-0.898660	0.350397
C	-1.649497	0.760820	-1.281448
C	4.623809	2.087733	-0.127265
C	3.517917	2.087203	-2.399775
C	2.749240	-2.348323	1.143491
C	4.236519	-2.137178	1.007699
H	-6.184138	0.003989	1.810660
H	-4.813319	1.110802	1.777352
H	-4.581858	-0.567023	2.273131
H	-5.117910	-2.089369	-1.124182
H	-4.752234	-2.450851	0.564090
H	-6.357140	-1.882008	0.110661
H	-5.436697	1.644778	-0.665452
H	-6.744474	0.470959	-0.569721
H	-5.542434	0.344218	-1.849039
H	2.551712	2.454198	-0.526204
H	-0.644206	-1.563667	0.934996
H	-1.306991	1.467224	-2.031174
H	5.442160	1.453246	-0.471861
H	4.930498	3.127135	-0.248363
H	4.468855	1.910452	0.937222
H	4.306109	1.467623	-2.830688
H	3.786063	3.131260	-2.563602
H	2.589608	1.893999	-2.938258
H	2.394784	-2.052968	2.133149
H	2.489523	-3.394710	0.992907
H	4.748439	-2.800110	1.706406
H	4.586745	-2.377214	0.003764
H	4.535857	-1.116612	1.248509

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	1.917862
P2	O4	1.625482
P2	O5	1.588939
P2	O3	1.583220
O3	C13	1.458111
O4	C14	1.362437
O5	C19	1.443588
N6	C15	1.320306
N6	C12	1.330040
N7	C16	1.323943
N7	C12	1.325909
C8	C12	1.517141
C8	C10	1.533224
C8	C9	1.533311
C8	C11	1.525538
C9	H22	1.092021
C9	H21	1.091881
C9	H23	1.090302
C10	H24	1.092076
C10	H26	1.091758
C10	H25	1.090010
C11	H27	1.090411
C11	H29	1.090740
C11	H28	1.091666
C13	H30	1.093761
C13	C18	1.511165
C13	C17	1.511693
C14	C16	1.381827
C14	C15	1.387374
C15	H31	1.084582
C16	H32	1.085544
C17	H34	1.090449
C17	H35	1.090216
C17	H33	1.091338
C18	H37	1.090319
C18	H36	1.091243
C18	H38	1.090435
C19	C20	1.508317
C19	H39	1.091923
C19	H40	1.088602
C20	H43	1.090480
C20	H41	1.090749
C20	H42	1.090028

Solvation input


CPCM Dielectric	-0.01939588Eh
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	-1584.19628805	Eh
Nuclear Repulsion	1986.94225327	Eh
Electronic Energy	-3571.13854132	Eh
One Electron Energy	-6122.96508248	Eh
Two Electron Energy	2551.82654116	Eh
Potential Energy	-3163.10777339	Eh
Kinetic Energy	1578.91148534	Eh
Virial Ratio	2.00334712
Dispersion correction	-0.020646699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.87577	7.57435	1.69858
y	0.28569	-0.46264	-0.17695
z	-1.81545	1.25520	-0.56025
μ [Debye]			4.56842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19628805	Eh
Final Single Point Energy	-1584.21693475
CPCM Dielectric	-0.01939588	Eh
Nuclear Repulsion	1986.94225327	Eh
Dispersion correction	-0.020646699	Eh

Report data

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