Tebupirimfos_CONF215_octanol

Title:	Tebupirimfos_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393044
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_CONF215_octanol
S	1.593527	-0.714973	1.852524
P	1.826824	-0.477981	-0.037355
O	1.958918	1.004114	-0.581282
O	0.597510	-1.020593	-0.957432
O	3.035058	-1.220543	-0.747258
N	-2.489237	0.851455	-1.038030
N	-2.739310	-0.979085	0.411783
C	-4.621126	0.526825	0.132047
C	-5.566699	-0.626197	-0.224719
C	-5.035087	1.776272	-0.639789
C	-4.711922	0.809458	1.636817
C	-3.197637	0.116074	-0.192699
C	2.519127	2.106667	0.179701
C	-0.684938	-0.625019	-0.687645
C	-1.238933	0.487630	-1.287447
C	-1.495369	-1.348869	0.171760
C	4.030154	2.025631	0.168932
C	1.985056	3.370216	-0.454125
C	3.497421	-2.525536	-0.337215
C	4.704126	-2.407329	0.558950
H	-6.597008	-0.350696	0.008910
H	-5.330518	-1.531705	0.334390
H	-5.524026	-0.867269	-1.288945
H	-4.402923	2.633392	-0.405382
H	-5.000838	1.623975	-1.719312
H	-6.060855	2.042970	-0.377789
H	-5.727606	1.109686	1.901750
H	-4.041130	1.617947	1.934793
H	-4.460243	-0.071112	2.228581
H	2.151929	2.029314	1.206779
H	-0.671626	1.090697	-1.988962
H	-1.129852	-2.245631	0.661054
H	4.445771	2.885461	0.694959
H	4.394519	1.129509	0.673874
H	4.420862	2.032613	-0.849876
H	2.340251	4.235986	0.104699
H	0.894717	3.392405	-0.440190
H	2.322306	3.475288	-1.486735
H	2.695191	-3.081425	0.153154
H	3.742323	-3.048843	-1.260944
H	4.456443	-1.923953	1.503898
H	5.083582	-3.405265	0.782054
H	5.504735	-1.845131	0.076972

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	1.918915
P2	O4	1.628552
P2	O3	1.584270
P2	O5	1.585935
O3	C13	1.452086
O4	C14	1.368918
O5	C19	1.443926
N6	C15	1.325835
N6	C12	1.325594
N7	C16	1.319750
N7	C12	1.332229
C8	C11	1.533772
C8	C10	1.525848
C8	C12	1.516739
C8	C9	1.533248
C9	H23	1.092023
C9	H21	1.091797
C9	H22	1.090105
C10	H26	1.091775
C10	H24	1.090519
C10	H25	1.090751
C11	H27	1.091760
C11	H28	1.091973
C11	H29	1.090381
C13	C17	1.513237
C13	H30	1.093484
C13	C18	1.511133
C14	C15	1.380094
C14	C16	1.385400
C15	H31	1.085196
C16	H32	1.084985
C17	H34	1.091221
C17	H33	1.090298
C17	H35	1.091179
C18	H38	1.091357
C18	H37	1.090654
C18	H36	1.089957
C19	H39	1.092267
C19	H40	1.089542
C19	C20	1.507721
C20	H42	1.090706
C20	H41	1.089920
C20	H43	1.090571

Solvation input


CPCM Dielectric	-0.01867803Eh
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	-1584.19678940	Eh
Nuclear Repulsion	2004.11815455	Eh
Electronic Energy	-3588.31494395	Eh
One Electron Energy	-6157.41799033	Eh
Two Electron Energy	2569.10304638	Eh
Potential Energy	-3163.12093665	Eh
Kinetic Energy	1578.92414726	Eh
Virial Ratio	2.00333939
Dispersion correction	-0.020864353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68126	9.16931	1.48805
y	10.94286	-10.78405	0.15882
z	2.00202	-2.45330	-0.45128
μ [Debye]			3.97300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1967894	Eh
Final Single Point Energy	-1584.21765375
CPCM Dielectric	-0.01867803	Eh
Nuclear Repulsion	2004.11815455	Eh
Dispersion correction	-0.020864353	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License