Tebupirimfos_CONF89_octanol

Title:	Tebupirimfos_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392928
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_CONF89_octanol
S	1.593802	0.564017	1.857384
P	1.782416	-0.023379	0.040911
O	3.062438	0.454133	-0.762331
O	0.610679	0.455207	-0.983672
O	1.753819	-1.590610	-0.221823
N	-2.714939	0.940908	0.334212
N	-2.654441	-1.084283	-0.852445
C	-4.747529	-0.380138	0.221254
C	-4.882087	-0.427713	1.748342
C	-5.288718	-1.677454	-0.372651
C	-5.561682	0.800491	-0.321872
C	-3.285046	-0.171316	-0.127021
C	3.755131	1.706082	-0.501130
C	-0.706400	0.233545	-0.676925
C	-1.439270	1.146000	0.065253
C	-1.371507	-0.889426	-1.125629
C	5.127956	1.566146	-1.117519
C	2.969178	2.869525	-1.066396
C	2.309096	-2.539460	0.712425
C	3.815738	-2.480806	0.775088
H	-4.535070	0.495682	2.212672
H	-4.311431	-1.254665	2.176103
H	-5.927850	-0.569077	2.028697
H	-5.228702	-1.688118	-1.461566
H	-4.756189	-2.554129	-0.002265
H	-6.339667	-1.791242	-0.099998
H	-5.487481	0.873650	-1.408876
H	-5.233385	1.749346	0.102540
H	-6.616817	0.672679	-0.072094
H	3.850535	1.816351	0.582562
H	-0.985165	2.059685	0.434549
H	-0.866485	-1.639935	-1.725047
H	5.667479	0.714865	-0.700941
H	5.070604	1.447115	-2.200727
H	5.711366	2.462872	-0.909320
H	2.796212	2.750166	-2.137019
H	3.530434	3.792195	-0.916626
H	2.006075	2.995643	-0.570096
H	1.867494	-2.373352	1.697283
H	1.970767	-3.509128	0.352162
H	4.172203	-3.293982	1.408256
H	4.265413	-2.602603	-0.210472
H	4.174395	-1.548053	1.212306

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	1.918380
P2	O4	1.628429
P2	O5	1.589358
P2	O3	1.584825
O3	C13	1.454450
O4	C14	1.370374
O5	C19	1.442729
N6	C15	1.319747
N6	C12	1.332216
N7	C16	1.326091
N7	C12	1.325674
C8	C12	1.517814
C8	C11	1.533531
C8	C9	1.533743
C8	C10	1.525987
C9	H23	1.091880
C9	H22	1.092006
C9	H21	1.090267
C10	H26	1.091687
C10	H24	1.090620
C10	H25	1.090565
C11	H27	1.091987
C11	H29	1.091803
C11	H28	1.090060
C13	H30	1.093458
C13	C17	1.511346
C13	C18	1.513555
C14	C15	1.385821
C14	C16	1.380133
C15	H31	1.085086
C16	H32	1.085179
C17	H35	1.089877
C17	H34	1.091237
C17	H33	1.090551
C18	H37	1.090302
C18	H36	1.091053
C18	H38	1.090774
C19	H39	1.092039
C19	C20	1.509085
C19	H40	1.088353
C20	H41	1.090516
C20	H43	1.090790
C20	H42	1.090124

Solvation input


CPCM Dielectric	-0.01866791Eh
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	-1584.19711055	Eh
Nuclear Repulsion	2000.36528947	Eh
Electronic Energy	-3584.56240002	Eh
One Electron Energy	-6149.96936594	Eh
Two Electron Energy	2565.40696592	Eh
Potential Energy	-3163.10941626	Eh
Kinetic Energy	1578.91230571	Eh
Virial Ratio	2.00334712
Dispersion correction	-0.020807092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53078	8.14476	1.61398
y	-0.97215	0.77666	-0.19549
z	-0.34351	-0.10997	-0.45348
μ [Debye]			4.29015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19711055	Eh
Final Single Point Energy	-1584.21791764
CPCM Dielectric	-0.01866791	Eh
Nuclear Repulsion	2000.36528947	Eh
Dispersion correction	-0.020807092	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License