Tebupirimfos_CONF448_octanol

Title:	Tebupirimfos_CONF448_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392965
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_CONF448_octanol
S	1.549330	-0.487397	1.977612
P	2.125899	-0.348925	0.153467
O	2.823839	0.998777	-0.303150
O	0.928053	-0.575468	-0.938342
O	3.225432	-1.349776	-0.393322
N	-2.328827	0.966674	-0.883242
N	-2.442078	-1.092284	0.240714
C	-4.461240	0.246425	0.094410
C	-5.000561	1.502894	-0.582266
C	-4.616035	0.383039	1.614344
C	-5.258039	-0.968594	-0.391960
C	-2.990086	0.034745	-0.211857
C	2.243123	2.302893	-0.015894
C	-0.393271	-0.364444	-0.667833
C	-1.036991	0.772994	-1.109807
C	-1.157780	-1.295858	0.016690
C	3.058319	2.956460	1.075951
C	2.238941	3.082739	-1.310334
C	3.335592	-2.720558	0.041861
C	2.326535	-3.619349	-0.626690
H	-6.060704	1.616025	-0.347057
H	-4.908955	1.455522	-1.668450
H	-4.490593	2.405893	-0.245553
H	-4.060861	1.241761	1.998095
H	-5.666894	0.526410	1.874807
H	-4.262264	-0.506044	2.137853
H	-5.162964	-1.104569	-1.471442
H	-6.318442	-0.833550	-0.169665
H	-4.932998	-1.889293	0.092334
H	1.213169	2.174990	0.333184
H	-0.502028	1.538820	-1.663748
H	-0.722564	-2.221631	0.378523
H	2.649543	3.942282	1.300588
H	3.033862	2.369469	1.994529
H	4.098652	3.084677	0.771834
H	1.784283	4.060698	-1.148457
H	1.664282	2.572760	-2.084359
H	3.252877	3.242066	-1.682487
H	4.350985	-3.010697	-0.223468
H	3.248691	-2.765814	1.129583
H	1.307362	-3.418867	-0.294213
H	2.365687	-3.528240	-1.712755
H	2.555100	-4.655233	-0.371509

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	1.918101
P2	O4	1.636522
P2	O3	1.584904
P2	O5	1.584189
O3	C13	1.456182
O4	C14	1.365139
O5	C19	1.442416
N6	C15	1.325777
N6	C12	1.325335
N7	C16	1.319489
N7	C12	1.332414
C8	C10	1.533892
C8	C9	1.525605
C8	C12	1.517532
C8	C11	1.532226
C9	H21	1.091799
C9	H22	1.091069
C9	H23	1.090344
C10	H25	1.092108
C10	H24	1.092193
C10	H26	1.090726
C11	H27	1.092158
C11	H28	1.091836
C11	H29	1.089899
C13	H30	1.094998
C13	C18	1.511209
C13	C17	1.511231
C14	C16	1.385849
C14	C15	1.379667
C15	H31	1.086060
C16	H32	1.085077
C17	H35	1.091430
C17	H33	1.090598
C17	H34	1.090386
C18	H38	1.091764
C18	H36	1.090560
C18	H37	1.090608
C19	H39	1.088854
C19	H40	1.092126
C19	C20	1.507641
C20	H42	1.090583
C20	H41	1.090618
C20	H43	1.091061

Solvation input


CPCM Dielectric	-0.02193619Eh
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	-1584.19423950	Eh
Nuclear Repulsion	2018.83795172	Eh
Electronic Energy	-3603.03219122	Eh
One Electron Energy	-6186.42929033	Eh
Two Electron Energy	2583.39709911	Eh
Potential Energy	-3163.10464162	Eh
Kinetic Energy	1578.91040213	Eh
Virial Ratio	2.00334651
Dispersion correction	-0.021682721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.72799	17.35267	0.62468
y	6.79735	-6.72287	0.07448
z	-1.68411	0.97196	-0.71214
μ [Debye]			2.41527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1942395	Eh
Final Single Point Energy	-1584.21592222
CPCM Dielectric	-0.02193619	Eh
Nuclear Repulsion	2018.83795172	Eh
Dispersion correction	-0.021682721	Eh

Report data

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