Tebupirimfos_CONF92_octanol

Title:	Tebupirimfos_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392925
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_CONF92_octanol
S	1.614989	0.259877	1.968313
P	1.776195	-0.015357	0.076810
O	3.057238	0.563510	-0.654752
O	0.602795	0.647985	-0.838118
O	1.708682	-1.514644	-0.444811
N	-2.667937	-0.864592	-1.003847
N	-2.719463	0.889526	0.556955
C	-4.755011	-0.419558	0.153773
C	-5.346031	0.498308	1.219961
C	-4.874476	-1.875509	0.618576
C	-5.534681	-0.240879	-1.154223
C	-3.292636	-0.106760	-0.104202
C	3.778817	1.747748	-0.213496
C	-0.714602	0.382648	-0.575420
C	-1.390263	-0.628498	-1.238235
C	-1.438727	1.137755	0.325928
C	5.145105	1.674668	-0.856490
C	3.013670	2.997866	-0.590061
C	2.289791	-2.616111	0.285215
C	3.798566	-2.584245	0.292821
H	-6.396189	0.244387	1.375337
H	-5.300121	1.548429	0.930737
H	-4.837543	0.394517	2.178976
H	-4.333591	-2.044466	1.551902
H	-5.922124	-2.126003	0.795249
H	-4.486842	-2.571332	-0.125400
H	-5.473320	0.785969	-1.520230
H	-6.589689	-0.471368	-0.994433
H	-5.165231	-0.900904	-1.939031
H	3.882259	1.690016	0.873666
H	-0.888932	-1.245856	-1.976959
H	-0.980371	1.961780	0.862051
H	5.750184	2.515427	-0.517147
H	5.667294	0.757612	-0.582087
H	5.079069	1.726316	-1.944457
H	2.840559	3.049330	-1.666102
H	3.591500	3.875991	-0.299714
H	2.052547	3.060340	-0.078276
H	1.890740	-2.621498	1.301333
H	1.923165	-3.504839	-0.225366
H	4.163291	-3.500038	0.759503
H	4.206352	-2.539260	-0.717038
H	4.193678	-1.746822	0.868754

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	1.918209
P2	O4	1.629105
P2	O3	1.584721
P2	O5	1.588870
O3	C13	1.455267
O4	C14	1.369288
O5	C19	1.443556
N6	C15	1.320276
N6	C12	1.331886
N7	C16	1.324868
N7	C12	1.325987
C8	C11	1.533188
C8	C10	1.533006
C8	C12	1.517542
C8	C9	1.525955
C9	H22	1.090189
C9	H21	1.091535
C9	H23	1.090432
C10	H26	1.089922
C10	H25	1.091571
C10	H24	1.091879
C11	H27	1.091853
C11	H28	1.091650
C11	H29	1.089977
C13	H30	1.093597
C13	C18	1.513290
C13	C17	1.511795
C14	C16	1.380932
C14	C15	1.385012
C15	H31	1.085439
C16	H32	1.084682
C17	H33	1.090023
C17	H35	1.091192
C17	H34	1.090399
C18	H36	1.091091
C18	H37	1.090547
C18	H38	1.090681
C19	C20	1.509131
C19	H40	1.088552
C19	H39	1.091681
C20	H41	1.090639
C20	H43	1.090454
C20	H42	1.090013

Solvation input


CPCM Dielectric	-0.01876310Eh
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	-1584.19726506	Eh
Nuclear Repulsion	1999.27990624	Eh
Electronic Energy	-3583.47717131	Eh
One Electron Energy	-6147.80518872	Eh
Two Electron Energy	2564.32801742	Eh
Potential Energy	-3163.11355550	Eh
Kinetic Energy	1578.91629044	Eh
Virial Ratio	2.00334468
Dispersion correction	-0.020793829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40666	8.05163	1.64497
y	-1.64147	1.45249	-0.18898
z	-1.50828	0.92704	-0.58124
μ [Debye]			4.46046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19726506	Eh
Final Single Point Energy	-1584.21805889
CPCM Dielectric	-0.0187631	Eh
Nuclear Repulsion	1999.27990624	Eh
Dispersion correction	-0.020793829	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License