Tebupirimfos_CONF354_gas

Title:	Tebupirimfos_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393153
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_CONF354_gas
S	1.974607	-0.116974	2.366819
P	1.968120	0.330323	0.514567
O	3.210257	1.180547	0.030750
O	0.751608	1.295338	-0.001992
O	1.841916	-0.885460	-0.521488
N	-2.534165	0.243190	1.068636
N	-2.311108	-0.152451	-1.238066
C	-4.384776	-0.799480	-0.099456
C	-5.373704	0.233646	0.453511
C	-4.368210	-2.029016	0.818391
C	-4.815038	-1.218602	-1.502201
C	-2.992800	-0.197225	-0.101198
C	3.419430	1.583636	-1.345875
C	-0.521550	0.797737	-0.025595
C	-1.311990	0.736910	1.113021
C	-1.082968	0.338337	-1.200800
C	3.355578	3.095068	-1.409277
C	4.755474	1.023928	-1.787277
C	1.768857	-2.264747	-0.130863
C	0.344464	-2.704526	0.116312
H	-5.096569	0.552148	1.457439
H	-6.376765	-0.194279	0.497029
H	-5.419642	1.119165	-0.182951
H	-4.082575	-1.761518	1.835129
H	-5.359058	-2.485399	0.852163
H	-3.668565	-2.785122	0.456648
H	-5.818517	-1.646026	-1.462806
H	-4.147195	-1.967524	-1.926658
H	-4.836884	-0.373444	-2.189701
H	2.633051	1.164601	-1.980672
H	-0.941341	1.090352	2.069292
H	-0.525520	0.365920	-2.131860
H	3.522170	3.430472	-2.433304
H	2.381949	3.463845	-1.088776
H	4.121216	3.546394	-0.777471
H	4.951551	1.302601	-2.822896
H	4.767788	-0.063684	-1.724332
H	5.567085	1.414426	-1.172669
H	2.211420	-2.819252	-0.958096
H	2.381364	-2.431539	0.757196
H	-0.289866	-2.530540	-0.752340
H	0.330605	-3.773348	0.332484
H	-0.086475	-2.189051	0.974432

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	1.905506
P2	O5	1.602331
P2	O3	1.581096
P2	O4	1.636456
O3	C13	1.449597
O4	C14	1.367149
O5	C19	1.435395
N6	C15	1.318879
N6	C12	1.331474
N7	C16	1.323098
N7	C12	1.326340
C8	C10	1.534430
C8	C11	1.525936
C8	C12	1.516678
C8	C9	1.533330
C9	H22	1.091396
C9	H21	1.089091
C9	H23	1.091484
C10	H24	1.089449
C10	H25	1.091424
C10	H26	1.091814
C11	H28	1.089524
C11	H29	1.089691
C11	H27	1.091427
C13	C18	1.514306
C13	C17	1.514108
C13	H30	1.094052
C14	C16	1.381067
C14	C15	1.387423
C15	H31	1.084784
C16	H32	1.085533
C17	H33	1.090358
C17	H35	1.090447
C17	H34	1.089344
C18	H38	1.090387
C18	H36	1.090235
C18	H37	1.089502
C19	C20	1.511091
C19	H39	1.089795
C19	H40	1.091620
C20	H41	1.089588
C20	H42	1.090552
C20	H43	1.089859

Total SCF energy

	Value	Units
Total Energy	-1584.17529599	Eh
Nuclear Repulsion	2035.59285069	Eh
Electronic Energy	-3619.76814668	Eh
One Electron Energy	-6219.59613669	Eh
Two Electron Energy	2599.82799001	Eh
Potential Energy	-3163.13041313	Eh
Kinetic Energy	1578.95511714	Eh
Virial Ratio	2.00330610
Dispersion correction	-0.022827637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.73425	15.28665	0.55240
y	-7.93635	7.71076	-0.22559
z	-12.65291	11.28494	-1.36797
μ [Debye]			3.79349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17529599	Eh
Final Single Point Energy	-1584.19812363
Nuclear Repulsion	2035.59285069	Eh
Dispersion correction	-0.022827637	Eh

Report data

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