Tebupirimfos_CONF68_water

Title:	Tebupirimfos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392760
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_CONF68_water
S	1.696836	-0.382956	1.923584
P	1.847887	-0.358406	0.012132
O	2.059203	1.039202	-0.706085
O	0.538196	-0.891706	-0.791808
O	2.965164	-1.259661	-0.661356
N	-3.033654	-1.099100	-0.718178
N	-2.423135	0.937121	0.272102
C	-4.800742	0.370323	0.075967
C	-5.003571	1.676416	0.838046
C	-5.457937	-0.768079	0.862989
C	-5.461670	0.488906	-1.302635
C	-3.330449	0.057714	-0.125303
C	2.834538	2.130569	-0.128768
C	-0.749892	-0.521631	-0.525510
C	-1.760810	-1.388157	-0.909689
C	-1.140061	0.661438	0.072326
C	4.313884	1.834336	-0.235415
C	2.425759	3.377524	-0.877073
C	3.368544	-2.539726	-0.114108
C	4.660922	-2.402281	0.646616
H	-4.555729	1.646279	1.831741
H	-6.072622	1.855346	0.965383
H	-4.588947	2.533643	0.307880
H	-5.392328	-1.720534	0.338413
H	-4.997090	-0.890879	1.845173
H	-6.515298	-0.547514	1.019743
H	-5.377506	-0.435498	-1.873821
H	-5.011244	1.291264	-1.890381
H	-6.523447	0.715926	-1.190287
H	2.546665	2.222712	0.921673
H	-1.522659	-2.332023	-1.389218
H	-0.432698	1.416275	0.394607
H	4.878658	2.688690	0.138248
H	4.606083	0.968422	0.360091
H	4.610073	1.662408	-1.270925
H	2.693017	3.317003	-1.932976
H	2.940505	4.237722	-0.449602
H	1.353611	3.558016	-0.796487
H	2.579121	-2.948635	0.518487
H	3.480918	-3.199304	-0.972859
H	4.983075	-3.387975	0.983395
H	5.450897	-1.989444	0.019337
H	4.542496	-1.769246	1.525597

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	1.917568
P2	O4	1.626659
P2	O5	1.585609
P2	O3	1.585496
O3	C13	1.457917
O4	C14	1.366397
O5	C19	1.449401
N6	C12	1.333344
N6	C15	1.319228
N7	C16	1.327475
N7	C12	1.324578
C8	C11	1.533438
C8	C9	1.525707
C8	C12	1.516574
C8	C10	1.532080
C9	H23	1.089875
C9	H21	1.090367
C9	H22	1.091376
C10	H24	1.089337
C10	H26	1.091436
C10	H25	1.091854
C11	H28	1.091837
C11	H29	1.091573
C11	H27	1.089890
C13	C17	1.512479
C13	H30	1.093063
C13	C18	1.510615
C14	C15	1.385791
C14	C16	1.381771
C15	H31	1.085148
C16	H32	1.083516
C17	H34	1.090786
C17	H33	1.090190
C17	H35	1.090673
C18	H37	1.089787
C18	H36	1.090881
C18	H38	1.090217
C19	H39	1.091133
C19	H40	1.088634
C19	C20	1.505933
C20	H41	1.090319
C20	H43	1.089663
C20	H42	1.089942

Solvation input


CPCM Dielectric	-0.02227273Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18527781	Eh
Nuclear Repulsion	1989.24677499	Eh
Electronic Energy	-3573.43205280	Eh
One Electron Energy	-6127.66330691	Eh
Two Electron Energy	2554.23125411	Eh
Potential Energy	-3163.10115752	Eh
Kinetic Energy	1578.91587971	Eh
Virial Ratio	2.00333735
Dispersion correction	-0.020618694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35343	9.03902	1.68559
y	8.57336	-8.54468	0.02868
z	-0.65825	0.07432	-0.58393
μ [Debye]			4.53482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18527781	Eh
Final Single Point Energy	-1584.2058965
CPCM Dielectric	-0.02227273	Eh
Nuclear Repulsion	1989.24677499	Eh
Dispersion correction	-0.020618694	Eh

Report data

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