Tebupirimfos_CONF140_octanol

Title:	Tebupirimfos_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393080
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_CONF140_octanol
S	1.697877	-0.533665	1.873200
P	1.832174	-0.399342	-0.035375
O	2.064254	1.030490	-0.680617
O	0.504108	-0.844068	-0.860407
O	2.922839	-1.293002	-0.761672
N	-2.425930	0.947778	0.326812
N	-3.059763	-1.071224	-0.680425
C	-4.807465	0.376186	0.187262
C	-4.991406	1.703236	0.917369
C	-5.410930	-0.751535	1.032564
C	-5.528306	0.437692	-1.164809
C	-3.341560	0.074833	-0.061659
C	3.135385	1.912922	-0.237243
C	-0.773630	-0.491799	-0.545988
C	-1.149626	0.678491	0.087266
C	-1.794435	-1.355265	-0.915655
C	3.826870	2.423796	-1.480507
C	2.531220	3.012238	0.606804
C	3.504803	-2.481490	-0.181264
C	4.831237	-2.163980	0.460285
H	-6.055268	1.885183	1.080635
H	-4.597495	2.545154	0.346844
H	-4.504007	1.706544	1.893114
H	-5.329641	-1.718784	0.536380
H	-4.920797	-0.830397	2.005004
H	-6.470141	-0.558121	1.212551
H	-6.590941	0.639527	-1.015980
H	-5.441152	-0.501552	-1.711605
H	-5.127237	1.232658	-1.796915
H	3.849214	1.340993	0.363159
H	-0.430037	1.424295	0.405692
H	-1.570043	-2.290758	-1.419220
H	3.138494	2.983588	-2.115195
H	4.640693	3.091608	-1.198796
H	4.252183	1.607374	-2.065023
H	1.792576	3.583668	0.042219
H	3.313755	3.699998	0.928349
H	2.054079	2.611088	1.501116
H	2.816482	-2.928537	0.537457
H	3.622370	-3.178600	-1.009479
H	4.714971	-1.496192	1.314016
H	5.285434	-3.088402	0.818966
H	5.520770	-1.707822	-0.250646

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	1.918003
P2	O4	1.625490
P2	O3	1.585755
P2	O5	1.586091
O3	C13	1.456911
O4	C14	1.362192
O5	C19	1.445012
N6	C15	1.326216
N6	C12	1.323375
N7	C12	1.332564
N7	C16	1.317979
C8	C11	1.533457
C8	C9	1.525763
C8	C12	1.517120
C8	C10	1.533121
C9	H22	1.090638
C9	H23	1.090709
C9	H21	1.091587
C10	H24	1.090127
C10	H26	1.091665
C10	H25	1.091828
C11	H29	1.091964
C11	H27	1.091824
C11	H28	1.090303
C13	C17	1.511572
C13	C18	1.511928
C13	H30	1.094138
C14	C16	1.387181
C14	C15	1.382737
C15	H31	1.084171
C16	H32	1.085853
C17	H34	1.089790
C17	H35	1.090456
C17	H33	1.090898
C18	H36	1.091276
C18	H37	1.090305
C18	H38	1.090128
C19	C20	1.507257
C19	H40	1.088910
C19	H39	1.090961
C20	H41	1.090099
C20	H42	1.090643
C20	H43	1.090394

Solvation input


CPCM Dielectric	-0.01924805Eh
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	-1584.19519828	Eh
Nuclear Repulsion	1987.20109303	Eh
Electronic Energy	-3571.39629131	Eh
One Electron Energy	-6123.50530146	Eh
Two Electron Energy	2552.10901015	Eh
Potential Energy	-3163.10873766	Eh
Kinetic Energy	1578.91353939	Eh
Virial Ratio	2.00334512
Dispersion correction	-0.020526254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06303	9.00883	1.94580
y	9.67161	-9.66034	0.01127
z	0.18838	-0.83189	-0.64351
μ [Debye]			5.20936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19519828	Eh
Final Single Point Energy	-1584.21572453
CPCM Dielectric	-0.01924805	Eh
Nuclear Repulsion	1987.20109303	Eh
Dispersion correction	-0.020526254	Eh

Report data

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