Tebupirimfos_CONF210_octanol

Title:	Tebupirimfos_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393049
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_CONF210_octanol
S	1.589810	-0.245480	1.943204
P	1.820084	-0.400609	0.044452
O	1.924107	0.939902	-0.796265
O	0.602196	-1.145428	-0.741813
O	3.048491	-1.246545	-0.494482
N	-2.730793	-0.981100	0.634167
N	-2.537868	0.599111	-1.092853
C	-4.648078	0.454678	0.095376
C	-4.620036	1.943027	0.463923
C	-5.327484	-0.328152	1.214825
C	-5.441093	0.270976	-1.203352
C	-3.221191	-0.012249	-0.127127
C	2.560184	2.154061	-0.309773
C	-0.692465	-0.752966	-0.528778
C	-1.473456	-1.351698	0.439631
C	-1.283901	0.237732	-1.294460
C	4.065929	2.011071	-0.354469
C	2.045872	3.275435	-1.182551
C	3.483937	-2.473719	0.133018
C	4.695327	-2.226718	0.993596
H	-5.636289	2.309040	0.623017
H	-4.169162	2.546752	-0.324054
H	-4.059400	2.118068	1.384506
H	-4.812312	-0.212630	2.168961
H	-6.348344	0.035841	1.346090
H	-5.384060	-1.394904	0.995078
H	-6.470217	0.607614	-1.063524
H	-5.476110	-0.777028	-1.508344
H	-5.012923	0.845641	-2.024838
H	2.233020	2.313504	0.721374
H	-1.080673	-2.149848	1.060688
H	-0.735144	0.737545	-2.086255
H	4.527622	2.950757	-0.049718
H	4.427388	1.239291	0.326792
H	4.413682	1.776797	-1.361694
H	2.444354	4.225113	-0.825495
H	0.957685	3.339183	-1.149189
H	2.356283	3.150078	-2.221223
H	2.672541	-2.918213	0.713156
H	3.713262	-3.153411	-0.686746
H	5.048743	-3.177022	1.395733
H	5.509410	-1.784424	0.418568
H	4.463145	-1.572753	1.833823

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	1.918945
P2	O4	1.629791
P2	O3	1.585748
P2	O5	1.585888
O3	C13	1.454459
O4	C14	1.369510
O5	C19	1.445450
N6	C15	1.325173
N6	C12	1.326172
N7	C16	1.320482
N7	C12	1.331660
C8	C9	1.533557
C8	C11	1.532747
C8	C12	1.517740
C8	C10	1.525641
C9	H22	1.090266
C9	H23	1.091982
C9	H21	1.091809
C10	H26	1.090619
C10	H24	1.090469
C10	H25	1.091731
C11	H29	1.090142
C11	H27	1.091775
C11	H28	1.092043
C13	C17	1.513179
C13	H30	1.093491
C13	C18	1.511204
C14	C16	1.384756
C14	C15	1.380668
C15	H31	1.084912
C16	H32	1.085305
C17	H34	1.091061
C17	H33	1.090433
C17	H35	1.091017
C18	H38	1.091288
C18	H37	1.090563
C18	H36	1.090030
C19	H39	1.092016
C19	H40	1.089304
C19	C20	1.506343
C20	H41	1.090731
C20	H43	1.089752
C20	H42	1.090418

Solvation input


CPCM Dielectric	-0.01881540Eh
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	-1584.19679174	Eh
Nuclear Repulsion	2002.17874255	Eh
Electronic Energy	-3586.37553429	Eh
One Electron Energy	-6153.57668632	Eh
Two Electron Energy	2567.20115203	Eh
Potential Energy	-3163.11062236	Eh
Kinetic Energy	1578.91383062	Eh
Virial Ratio	2.00334595
Dispersion correction	-0.020845496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.50185	9.02887	1.52702
y	10.66514	-10.58092	0.08422
z	-0.71369	0.11656	-0.59714
μ [Debye]			4.17309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19679174	Eh
Final Single Point Energy	-1584.21763724
CPCM Dielectric	-0.0188154	Eh
Nuclear Repulsion	2002.17874255	Eh
Dispersion correction	-0.020845496	Eh

Report data

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