Tebupirimfos_CONF402_octanol

Title:	Tebupirimfos_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392985
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_CONF402_octanol
S	3.498543	-0.378560	1.689113
P	1.935906	-0.197690	0.600146
O	1.639422	1.186943	-0.111750
O	0.595665	-0.374883	1.503587
O	1.753799	-1.217621	-0.611748
N	-2.531932	1.096944	0.472620
N	-2.580907	-1.202157	-0.004261
C	-4.528002	0.185740	-0.560742
C	-5.444604	0.683685	0.562712
C	-5.082225	-1.118532	-1.124726
C	-4.479149	1.235769	-1.676965
C	-3.129526	0.004363	-0.000559
C	2.663905	2.055568	-0.670523
C	-0.657847	-0.242753	0.964856
C	-1.307081	0.980985	0.948659
C	-1.351530	-1.330171	0.475781
C	3.274114	1.437725	-1.909505
C	1.980335	3.374336	-0.947777
C	2.123840	-2.610349	-0.498176
C	3.459355	-2.861016	-1.149649
H	-5.097174	1.630400	0.977466
H	-5.507862	-0.038441	1.379475
H	-6.455259	0.838649	0.179749
H	-4.469152	-1.507195	-1.938694
H	-5.158620	-1.897220	-0.365342
H	-6.084301	-0.945892	-1.521832
H	-4.129267	2.200794	-1.310811
H	-5.476037	1.381214	-2.097699
H	-3.820973	0.925325	-2.491233
H	3.434535	2.193330	0.093002
H	-0.829089	1.873602	1.339130
H	-0.914821	-2.323950	0.482739
H	3.971360	2.146394	-2.357907
H	3.838807	0.531709	-1.685586
H	2.512398	1.200443	-2.653504
H	1.197246	3.268788	-1.700404
H	2.711704	4.090150	-1.323166
H	1.539950	3.794294	-0.043142
H	2.134042	-2.921580	0.548596
H	1.332032	-3.165807	-0.999132
H	4.262296	-2.333892	-0.635434
H	3.680979	-3.928382	-1.110246
H	3.455111	-2.560124	-2.197488

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	1.913217
P2	O4	1.625992
P2	O5	1.594399
P2	O3	1.584900
O3	C13	1.454752
O4	C14	1.370760
O5	C19	1.445517
N6	C15	1.319212
N6	C12	1.332198
N7	C12	1.325401
N7	C16	1.325970
C8	C11	1.533265
C8	C9	1.533055
C8	C12	1.517379
C8	C10	1.525243
C9	H21	1.090412
C9	H23	1.091832
C9	H22	1.092048
C10	H24	1.090624
C10	H26	1.091629
C10	H25	1.090346
C11	H27	1.089844
C11	H29	1.092064
C11	H28	1.091768
C13	C18	1.511055
C13	H30	1.093535
C13	C17	1.512997
C14	C16	1.379445
C14	C15	1.385389
C15	H31	1.085223
C16	H32	1.085523
C17	H34	1.090818
C17	H33	1.090609
C17	H35	1.090893
C18	H38	1.090261
C18	H37	1.090049
C18	H36	1.091245
C19	H39	1.092108
C19	C20	1.506934
C19	H40	1.089243
C20	H41	1.089491
C20	H42	1.090844
C20	H43	1.090193

Solvation input


CPCM Dielectric	-0.02056789Eh
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	-1584.19600599	Eh
Nuclear Repulsion	2011.58209701	Eh
Electronic Energy	-3595.77810301	Eh
One Electron Energy	-6171.96830266	Eh
Two Electron Energy	2576.19019965	Eh
Potential Energy	-3163.11710559	Eh
Kinetic Energy	1578.92109960	Eh
Virial Ratio	2.00334083
Dispersion correction	-0.021371383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84504	15.16286	0.31783
y	4.36941	-4.42732	-0.05791
z	-19.13260	17.76087	-1.37173
μ [Debye]			3.58206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19600599	Eh
Final Single Point Energy	-1584.21737738
CPCM Dielectric	-0.02056789	Eh
Nuclear Repulsion	2011.58209701	Eh
Dispersion correction	-0.021371383	Eh

Report data

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