Tebupirimfos_CONF124_octanol

Title:	Tebupirimfos_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393087
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_CONF124_octanol
S	1.917406	0.203032	1.745451
P	1.976011	0.123569	-0.173560
O	3.180831	0.772342	-0.962643
O	0.727191	0.865887	-0.922774
O	1.933055	-1.323364	-0.830115
N	-2.476473	0.727519	0.739346
N	-2.465320	-0.803496	-1.041559
C	-4.453931	-0.671027	0.339381
C	-5.349980	-0.497384	-0.891902
C	-5.039456	0.122161	1.504066
C	-4.395011	-2.156753	0.716922
C	-3.048897	-0.211825	-0.001323
C	3.883257	2.014260	-0.669507
C	-0.552603	0.501185	-0.604365
C	-1.235031	1.085260	0.444513
C	-1.228512	-0.454645	-1.343441
C	2.942496	3.159939	-0.363078
C	4.921982	1.783705	0.407039
C	1.998384	-2.558392	-0.086338
C	0.624085	-3.051143	0.288179
H	-5.412717	0.548797	-1.198640
H	-6.363358	-0.835833	-0.667385
H	-4.987379	-1.075328	-1.741864
H	-5.102005	1.188732	1.284707
H	-6.051112	-0.231484	1.712272
H	-4.455902	0.004932	2.417733
H	-5.394282	-2.522027	0.962144
H	-3.759313	-2.324025	1.588939
H	-4.010199	-2.766693	-0.101069
H	4.391123	2.223029	-1.611641
H	-0.776646	1.860401	1.048995
H	-0.761089	-0.934662	-2.197256
H	2.218583	3.317457	-1.162532
H	2.407381	3.018731	0.577082
H	3.529159	4.074485	-0.269660
H	5.561147	0.933979	0.165141
H	4.469393	1.611921	1.382997
H	5.559934	2.665045	0.481779
H	2.499657	-3.261739	-0.750024
H	2.624716	-2.428397	0.797466
H	0.720032	-4.008655	0.802461
H	0.116456	-2.360991	0.962844
H	-0.002176	-3.208490	-0.590270

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	1.921549
P2	O4	1.634598
P2	O5	1.589505
P2	O3	1.579604
O3	C13	1.456603
O4	C14	1.368307
O5	C19	1.443179
N6	C15	1.325173
N6	C12	1.326132
N7	C16	1.320047
N7	C12	1.331438
C8	C11	1.534076
C8	C9	1.532682
C8	C12	1.516927
C8	C10	1.525935
C9	H23	1.089924
C9	H22	1.091737
C9	H21	1.092025
C10	H26	1.090443
C10	H24	1.090690
C10	H25	1.091725
C11	H29	1.090512
C11	H28	1.092019
C11	H27	1.091834
C13	H30	1.090472
C13	C17	1.513774
C13	C18	1.513624
C14	C16	1.384448
C14	C15	1.380940
C15	H31	1.084601
C16	H32	1.085311
C17	H35	1.090548
C17	H33	1.089949
C17	H34	1.090958
C18	H36	1.090450
C18	H38	1.090564
C18	H37	1.089422
C19	C20	1.507237
C19	H39	1.089243
C19	H40	1.091009
C20	H43	1.090245
C20	H42	1.090491
C20	H41	1.091110

Solvation input


CPCM Dielectric	-0.01822583Eh
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	-1584.19128722	Eh
Nuclear Repulsion	2033.79245033	Eh
Electronic Energy	-3617.98373755	Eh
One Electron Energy	-6216.80841198	Eh
Two Electron Energy	2598.82467443	Eh
Potential Energy	-3163.11314540	Eh
Kinetic Energy	1578.92185818	Eh
Virial Ratio	2.00333736
Dispersion correction	-0.022324264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10122	15.22420	1.12299
y	-4.24881	4.20441	-0.04439
z	3.47492	-4.11326	-0.63833
μ [Debye]			3.28526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19128722	Eh
Final Single Point Energy	-1584.21361148
CPCM Dielectric	-0.01822583	Eh
Nuclear Repulsion	2033.79245033	Eh
Dispersion correction	-0.022324264	Eh

Report data

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