Tebupirimfos_CONF110_water

Title:	Tebupirimfos_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392915
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_CONF110_water
S	1.663029	0.259350	1.901542
P	1.931257	-0.062855	0.030245
O	3.115091	0.704490	-0.692227
O	0.685980	0.339726	-0.935761
O	2.141269	-1.565472	-0.439210
N	-2.852244	0.920623	-0.833825
N	-2.415919	-1.079594	0.309825
C	-4.722092	-0.346409	0.132401
C	-4.938801	-0.249535	1.647398
C	-5.148537	-1.735334	-0.354235
C	-5.582122	0.704766	-0.562343
C	-3.246257	-0.149339	-0.154814
C	3.585178	2.021556	-0.282281
C	-0.630098	0.144221	-0.623769
C	-1.555116	1.070907	-1.060519
C	-1.122488	-0.945423	0.076623
C	4.922665	2.217036	-0.955892
C	2.575748	3.085724	-0.653588
C	3.008797	-2.488046	0.256849
C	2.287631	-3.799393	0.422820
H	-4.654355	0.733150	2.028462
H	-4.362700	-1.001279	2.186945
H	-5.992846	-0.405371	1.884793
H	-4.604112	-2.530087	0.154063
H	-6.212106	-1.884999	-0.161050
H	-4.987206	-1.848111	-1.428057
H	-5.353570	1.715770	-0.226347
H	-6.633116	0.514474	-0.338211
H	-5.467937	0.676102	-1.646477
H	3.720668	2.001909	0.802117
H	-1.239765	1.948863	-1.613978
H	-0.477150	-1.732833	0.448806
H	4.823487	2.245286	-2.041864
H	5.352190	3.164844	-0.632874
H	5.623838	1.426536	-0.688542
H	1.636327	2.968789	-0.112083
H	2.366797	3.079776	-1.723964
H	2.977310	4.065426	-0.394425
H	3.912494	-2.599304	-0.341695
H	3.293802	-2.079204	1.228161
H	2.950467	-4.512969	0.911968
H	1.398238	-3.686411	1.043402
H	1.993995	-4.221562	-0.538134

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	1.917685
P2	O4	1.626639
P2	O3	1.585007
P2	O5	1.588191
O3	C13	1.457292
O4	C14	1.366610
O5	C19	1.445076
N6	C15	1.325336
N6	C12	1.327072
N7	C16	1.321116
N7	C12	1.330686
C8	C9	1.533481
C8	C10	1.532248
C8	C11	1.525546
C8	C12	1.516383
C9	H21	1.091691
C9	H23	1.091628
C9	H22	1.090010
C10	H24	1.089219
C10	H26	1.091714
C10	H25	1.091283
C11	H27	1.089614
C11	H28	1.091345
C11	H29	1.090507
C13	H30	1.093006
C13	C18	1.513034
C13	C17	1.510244
C14	C15	1.380274
C14	C16	1.385756
C15	H31	1.084698
C16	H32	1.083972
C17	H34	1.089574
C17	H33	1.090857
C17	H35	1.089959
C18	H37	1.090596
C18	H38	1.090061
C18	H36	1.090602
C19	C20	1.505742
C19	H39	1.089634
C19	H40	1.091708
C20	H41	1.089866
C20	H42	1.090370
C20	H43	1.089900

Solvation input


CPCM Dielectric	-0.02226741Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18559600	Eh
Nuclear Repulsion	1989.98689248	Eh
Electronic Energy	-3574.17248848	Eh
One Electron Energy	-6129.15733045	Eh
Two Electron Energy	2554.98484197	Eh
Potential Energy	-3163.10799050	Eh
Kinetic Energy	1578.92239450	Eh
Virial Ratio	2.00333341
Dispersion correction	-0.020374981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87316	12.61816	1.74501
y	-1.03150	1.00133	-0.03017
z	-0.90989	0.38543	-0.52445
μ [Debye]			4.63208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.185596	Eh
Final Single Point Energy	-1584.20597098
CPCM Dielectric	-0.02226741	Eh
Nuclear Repulsion	1989.98689248	Eh
Dispersion correction	-0.020374981	Eh

Report data

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