Tebupirimfos_CONF24_water

Title:	Tebupirimfos_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392854
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_CONF24_water
S	1.809064	-0.537978	1.859784
P	1.962048	-0.174164	-0.016697
O	2.149665	1.331742	-0.475544
O	0.669952	-0.566502	-0.921188
O	3.107494	-0.930675	-0.814419
N	-2.878286	-1.024246	-0.855230
N	-2.377937	0.842528	0.473491
C	-4.720471	0.192553	0.168203
C	-5.323531	0.769679	-1.119804
C	-4.980988	1.162321	1.318182
C	-5.389886	-1.146229	0.488081
C	-3.236451	-0.010060	-0.068295
C	3.164666	2.192996	0.121737
C	-0.632904	-0.342625	-0.580983
C	-1.593092	-1.194559	-1.101250
C	-1.085023	0.689329	0.219104
C	3.927765	2.828867	-1.016072
C	2.467554	3.193886	1.013827
C	3.599030	-2.236368	-0.439238
C	2.609464	-3.335344	-0.734964
H	-6.393070	0.943201	-0.986992
H	-5.199826	0.090144	-1.963701
H	-4.862561	1.723361	-1.383836
H	-4.577750	2.155335	1.123813
H	-6.057375	1.267387	1.464116
H	-4.555626	0.804699	2.256980
H	-5.299447	-1.856479	-0.332249
H	-6.453713	-0.991379	0.676140
H	-4.959373	-1.604420	1.380690
H	3.846792	1.582637	0.720698
H	-1.305598	-2.024066	-1.738939
H	-0.416184	1.419352	0.660574
H	3.271610	3.433878	-1.643449
H	4.704274	3.480273	-0.615665
H	4.411233	2.076643	-1.639484
H	1.755932	3.797748	0.448708
H	3.203382	3.865672	1.455872
H	1.937319	2.697782	1.827041
H	4.508885	-2.362805	-1.022265
H	3.873554	-2.225288	0.616791
H	1.722726	-3.270861	-0.103868
H	2.299203	-3.327494	-1.779517
H	3.084431	-4.296135	-0.534932

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	1.917536
P2	O4	1.625283
P2	O3	1.585400
P2	O5	1.587676
O3	C13	1.459017
O4	C14	1.365025
O5	C19	1.444715
N6	C15	1.319567
N6	C12	1.332712
N7	C16	1.326578
N7	C12	1.325702
C8	C9	1.534835
C8	C10	1.526686
C8	C12	1.516344
C8	C11	1.530613
C9	H23	1.091657
C9	H21	1.091633
C9	H22	1.090520
C10	H24	1.089246
C10	H25	1.091304
C10	H26	1.090948
C11	H27	1.088841
C11	H29	1.091802
C11	H28	1.091363
C13	C17	1.510384
C13	C18	1.511149
C13	H30	1.093887
C14	C15	1.385074
C14	C16	1.381839
C15	H31	1.085072
C16	H32	1.084055
C17	H34	1.089781
C17	H35	1.090057
C17	H33	1.090954
C18	H36	1.091061
C18	H37	1.090020
C18	H38	1.090223
C19	H40	1.091184
C19	H39	1.088000
C19	C20	1.508126
C20	H43	1.090287
C20	H42	1.089685
C20	H41	1.090296

Solvation input


CPCM Dielectric	-0.02204710Eh
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	-1584.18549619	Eh
Nuclear Repulsion	1995.89657999	Eh
Electronic Energy	-3580.08207618	Eh
One Electron Energy	-6140.99438525	Eh
Two Electron Energy	2560.91230907	Eh
Potential Energy	-3163.10604681	Eh
Kinetic Energy	1578.92055062	Eh
Virial Ratio	2.00333452
Dispersion correction	-0.020703534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.10724	13.87033	1.76309
y	6.25754	-6.17444	0.08310
z	-0.88841	0.17365	-0.71476
μ [Debye]			4.84030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18549619	Eh
Final Single Point Energy	-1584.20619973
CPCM Dielectric	-0.0220471	Eh
Nuclear Repulsion	1995.89657999	Eh
Dispersion correction	-0.020703534	Eh

Report data

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