Tebupirimfos_CONF365_water

Title:	Tebupirimfos_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392822
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_CONF365_water
S	2.067114	0.060277	2.411363
P	2.001246	0.357418	0.520580
O	3.220397	1.196938	-0.030123
O	0.759323	1.282205	-0.003334
O	1.879485	-0.924937	-0.415376
N	-2.538041	0.271730	1.083219
N	-2.302549	-0.193670	-1.208762
C	-4.381744	-0.814354	-0.085992
C	-5.308647	-0.100834	0.898698
C	-4.226048	-2.282259	0.337559
C	-5.006214	-0.756781	-1.479624
C	-2.997675	-0.194937	-0.074810
C	3.414113	1.508095	-1.449213
C	-0.514396	0.774215	-0.015262
C	-1.307093	0.757077	1.116543
C	-1.066227	0.277572	-1.179421
C	3.315454	3.006533	-1.614983
C	4.758138	0.948355	-1.850925
C	1.772599	-2.286077	0.057041
C	0.334216	-2.697115	0.240058
H	-4.960201	-0.179606	1.926900
H	-6.303625	-0.546545	0.851955
H	-5.410754	0.958793	0.657064
H	-3.809782	-2.369075	1.342422
H	-5.199398	-2.776582	0.336754
H	-3.574289	-2.830104	-0.345418
H	-6.009535	-1.184457	-1.444583
H	-4.433952	-1.319328	-2.215305
H	-5.098740	0.269972	-1.837975
H	2.631254	1.026630	-2.039925
H	-0.945700	1.147147	2.061423
H	-0.502673	0.273947	-2.106464
H	3.471939	3.265315	-2.662295
H	2.332960	3.378795	-1.325127
H	4.073701	3.522366	-1.024463
H	4.933860	1.148775	-2.907737
H	4.799316	-0.131080	-1.704702
H	5.566444	1.409902	-1.281969
H	2.259435	-2.889312	-0.707123
H	2.335472	-2.397108	0.984458
H	0.304950	-3.745401	0.539363
H	-0.158103	-2.115219	1.020065
H	-0.233332	-2.599020	-0.684908

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	1.915122
P2	O5	1.592254
P2	O4	1.634653
P2	O3	1.579366
O3	C13	1.465661
O4	C14	1.371334
O5	C19	1.444751
N6	C15	1.323596
N6	C12	1.330441
N7	C16	1.323413
N7	C12	1.330056
C8	C12	1.516394
C8	C11	1.528230
C8	C10	1.535702
C8	C9	1.529011
C9	H21	1.088494
C9	H23	1.091614
C9	H22	1.091249
C10	H24	1.091130
C10	H25	1.091680
C10	H26	1.091504
C11	H28	1.088655
C11	H27	1.091232
C11	H29	1.091420
C13	C18	1.510326
C13	C17	1.510804
C13	H30	1.092528
C14	C16	1.380738
C14	C15	1.381899
C15	H31	1.084231
C16	H32	1.084903
C17	H34	1.089904
C17	H33	1.090100
C17	H35	1.090750
C18	H36	1.089907
C18	H38	1.090915
C18	H37	1.090072
C19	C20	1.507114
C19	H39	1.088507
C19	H40	1.090530
C20	H43	1.089631
C20	H42	1.090592
C20	H41	1.090570

Solvation input


CPCM Dielectric	-0.02437749Eh
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	-1584.18570751	Eh
Nuclear Repulsion	2030.82358676	Eh
Electronic Energy	-3615.00929427	Eh
One Electron Energy	-6210.29795399	Eh
Two Electron Energy	2595.28865972	Eh
Potential Energy	-3163.09587287	Eh
Kinetic Energy	1578.91016536	Eh
Virial Ratio	2.00334126
Dispersion correction	-0.022889433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.21327	15.71120	0.49793
y	-8.95381	8.29774	-0.65608
z	-13.02018	10.84550	-2.17468
μ [Debye]			5.91076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18570751	Eh
Final Single Point Energy	-1584.20859694
CPCM Dielectric	-0.02437749	Eh
Nuclear Repulsion	2030.82358676	Eh
Dispersion correction	-0.022889433	Eh

Report data

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