Tebupirimfos_CONF180_water

Title:	Tebupirimfos_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392881
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_CONF180_water
S	1.499625	0.087570	1.928588
P	1.765799	-0.041363	0.032514
O	3.036793	0.661065	-0.600531
O	0.597265	0.635816	-0.879346
O	1.816129	-1.498726	-0.598004
N	-2.681241	-0.874468	-1.060435
N	-2.735731	0.899657	0.480413
C	-4.774281	-0.365055	0.113200
C	-5.569717	0.930644	-0.076233
C	-4.891856	-0.827420	1.570798
C	-5.356890	-1.440545	-0.799209
C	-3.310878	-0.103677	-0.183515
C	3.507855	1.969283	-0.153378
C	-0.725448	0.368704	-0.628105
C	-1.393421	-0.644259	-1.282267
C	-1.455633	1.136262	0.262776
C	4.681807	1.764906	0.776861
C	3.858250	2.755343	-1.395272
C	2.413473	-2.622998	0.087161
C	3.917228	-2.527511	0.159569
H	-6.625242	0.750898	0.134392
H	-5.493884	1.296880	-1.101903
H	-5.227118	1.720223	0.590971
H	-4.333383	-1.749758	1.741557
H	-4.520673	-0.074350	2.265707
H	-5.937192	-1.021755	1.816608
H	-6.411047	-1.583298	-0.556466
H	-4.858895	-2.401693	-0.676272
H	-5.296954	-1.161538	-1.851405
H	2.697816	2.473230	0.381032
H	-0.888111	-1.274962	-2.005622
H	-0.995133	1.960298	0.796213
H	5.055954	2.733089	1.109792
H	4.394066	1.197094	1.661577
H	5.496865	1.242554	0.274059
H	4.190624	3.753337	-1.110651
H	2.996503	2.863844	-2.053531
H	4.666472	2.277653	-1.950919
H	1.974290	-2.708472	1.082504
H	2.105684	-3.489799	-0.493797
H	4.250866	-1.707881	0.796580
H	4.302853	-3.452465	0.588759
H	4.360530	-2.407142	-0.828549

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	1.919002
P2	O4	1.629580
P2	O3	1.584164
P2	O5	1.588708
O3	C13	1.460575
O4	C14	1.372604
O5	C19	1.445773
N6	C15	1.326908
N6	C12	1.326480
N7	C16	1.319848
N7	C12	1.333519
C8	C12	1.515885
C8	C9	1.532135
C8	C10	1.533687
C8	C11	1.525976
C9	H22	1.091732
C9	H21	1.091240
C9	H23	1.089023
C10	H24	1.091677
C10	H26	1.091291
C10	H25	1.089858
C11	H28	1.089458
C11	H29	1.090208
C11	H27	1.091123
C13	C18	1.510949
C13	C17	1.511714
C13	H30	1.093490
C14	C16	1.384191
C14	C15	1.378481
C15	H31	1.084605
C16	H32	1.084274
C17	H35	1.090863
C17	H33	1.090049
C17	H34	1.089921
C18	H36	1.089713
C18	H38	1.090942
C18	H37	1.089810
C19	C20	1.508522
C19	H40	1.087929
C19	H39	1.091281
C20	H41	1.090363
C20	H42	1.090161
C20	H43	1.089671

Solvation input


CPCM Dielectric	-0.02174786Eh
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	-1584.18648545	Eh
Nuclear Repulsion	1995.74200127	Eh
Electronic Energy	-3579.92848672	Eh
One Electron Energy	-6140.81370307	Eh
Two Electron Energy	2560.88521635	Eh
Potential Energy	-3163.11127556	Eh
Kinetic Energy	1578.92479011	Eh
Virial Ratio	2.00333245
Dispersion correction	-0.020684434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45600	7.04898	1.59298
y	-0.85487	0.87068	0.01581
z	0.22663	-0.74714	-0.52050
μ [Debye]			4.25989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18648545	Eh
Final Single Point Energy	-1584.20716988
CPCM Dielectric	-0.02174786	Eh
Nuclear Repulsion	1995.74200127	Eh
Dispersion correction	-0.020684434	Eh

Report data

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