Tebupirimfos_CONF144_octanol

Title:	Tebupirimfos_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393076
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_CONF144_octanol
S	3.527901	-0.456288	1.625506
P	2.067780	0.082274	0.509929
O	2.149362	1.504760	-0.188076
O	0.700289	0.270020	1.362254
O	1.687776	-0.872597	-0.707980
N	-2.773611	-0.591488	1.262012
N	-2.257852	0.510433	-0.741971
C	-4.553829	-0.263089	-0.359270
C	-5.409108	0.640133	0.538636
C	-4.990174	-1.720242	-0.174536
C	-4.755631	0.139931	-1.817619
C	-3.105079	-0.109780	0.065234
C	3.269079	1.871285	-1.046771
C	-0.570091	0.163966	0.867734
C	-1.521835	-0.464482	1.656378
C	-0.999244	0.657836	-0.350468
C	2.738798	2.061186	-2.449846
C	3.895391	3.116366	-0.464218
C	1.890277	-2.301141	-0.700388
C	0.840040	-3.026045	0.102253
H	-5.127285	1.690119	0.435311
H	-5.314426	0.369037	1.591088
H	-6.463108	0.553280	0.266358
H	-4.904908	-2.042596	0.862884
H	-6.033817	-1.837096	-0.473751
H	-4.394636	-2.399714	-0.788242
H	-5.804053	0.005057	-2.090960
H	-4.157850	-0.469842	-2.497101
H	-4.501108	1.184495	-1.997618
H	4.005357	1.061383	-1.042043
H	-1.252839	-0.865524	2.628927
H	-0.338890	1.186112	-1.029223
H	2.292957	1.144594	-2.837321
H	1.990074	2.854514	-2.486901
H	3.555879	2.339563	-3.116123
H	4.258793	2.939796	0.548634
H	3.184100	3.943774	-0.439780
H	4.745788	3.422487	-1.074151
H	1.848068	-2.590959	-1.749208
H	2.893796	-2.519613	-0.330269
H	1.004658	-4.100252	0.006509
H	0.891782	-2.781590	1.164337
H	-0.165387	-2.810937	-0.260902

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	1.914814
P2	O4	1.622263
P2	O5	1.593576
P2	O3	1.586611
O3	C13	1.457897
O4	C14	1.367356
O5	C19	1.442845
N6	C12	1.331988
N6	C15	1.318559
N7	C16	1.326309
N7	C12	1.324401
C8	C12	1.517427
C8	C10	1.532259
C8	C11	1.526411
C8	C9	1.534128
C9	H23	1.092060
C9	H21	1.092049
C9	H22	1.090923
C10	H25	1.091959
C10	H26	1.092238
C10	H24	1.089689
C11	H27	1.091831
C11	H29	1.090090
C11	H28	1.091266
C13	H30	1.094563
C13	C18	1.510583
C13	C17	1.511913
C14	C16	1.382786
C14	C15	1.386623
C15	H31	1.085838
C16	H32	1.084367
C17	H35	1.090431
C17	H34	1.091481
C17	H33	1.090437
C18	H36	1.090462
C18	H37	1.091392
C18	H38	1.090368
C19	C20	1.507553
C19	H39	1.088944
C19	H40	1.091681
C20	H43	1.090429
C20	H42	1.091081
C20	H41	1.090957

Solvation input


CPCM Dielectric	-0.01984404Eh
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	-1584.19522601	Eh
Nuclear Repulsion	2014.25131128	Eh
Electronic Energy	-3598.44653728	Eh
One Electron Energy	-6177.08556365	Eh
Two Electron Energy	2578.63902636	Eh
Potential Energy	-3163.08990158	Eh
Kinetic Energy	1578.89467558	Eh
Virial Ratio	2.00335713
Dispersion correction	-0.021927334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.72377	19.01158	0.28781
y	-0.48421	0.19462	-0.28959
z	-15.47598	13.90276	-1.57322
μ [Debye]			4.13128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19522601	Eh
Final Single Point Energy	-1584.21715334
CPCM Dielectric	-0.01984404	Eh
Nuclear Repulsion	2014.25131128	Eh
Dispersion correction	-0.021927334	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License