Tebupirimfos_CONF210_gas

Title:	Tebupirimfos_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393188
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_CONF210_gas
S	1.664176	-0.276789	1.944252
P	1.820654	-0.414403	0.041145
O	1.905829	0.938087	-0.788785
O	0.584410	-1.150539	-0.715747
O	3.036450	-1.259786	-0.537766
N	-2.722485	-0.896835	0.713805
N	-2.558573	0.574567	-1.112611
C	-4.664402	0.461064	0.085182
C	-4.656423	1.957866	0.421136
C	-5.342233	-0.312217	1.212636
C	-5.433941	0.240372	-1.222230
C	-3.228819	0.010136	-0.109845
C	2.539328	2.132397	-0.277888
C	-0.700828	-0.737818	-0.490622
C	-1.465258	-1.267402	0.531477
C	-1.306435	0.206771	-1.303039
C	4.047244	1.976464	-0.278548
C	2.064667	3.270615	-1.155248
C	3.484763	-2.465652	0.100435
C	4.749436	-2.212418	0.885131
H	-5.678744	2.320495	0.542317
H	-4.182305	2.539168	-0.369116
H	-4.123829	2.152520	1.353690
H	-4.834781	-0.171325	2.166101
H	-6.372076	0.031923	1.323681
H	-5.366394	-1.383115	1.011980
H	-6.465388	0.579587	-1.111283
H	-5.461750	-0.816561	-1.493578
H	-4.982856	0.789287	-2.047626
H	2.189410	2.286548	0.747470
H	-1.054059	-2.005905	1.211198
H	-0.763739	0.663636	-2.124455
H	4.512776	2.906857	0.047068
H	4.373277	1.193405	0.406108
H	4.418837	1.741349	-1.276183
H	2.467536	4.213111	-0.785190
H	0.977733	3.347399	-1.150658
H	2.398499	3.142821	-2.185578
H	2.707434	-2.871465	0.752432
H	3.651811	-3.183057	-0.702947
H	5.112615	-3.149087	1.308843
H	5.535066	-1.804713	0.249567
H	4.565377	-1.520854	1.706408

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	1.914481
P2	O4	1.625755
P2	O3	1.589109
P2	O5	1.589959
O3	C13	1.445238
O4	C14	1.368524
O5	C19	1.436105
N6	C15	1.323323
N6	C12	1.325658
N7	C16	1.318858
N7	C12	1.331673
C8	C9	1.534062
C8	C11	1.533043
C8	C12	1.517323
C8	C10	1.525966
C9	H22	1.089586
C9	H23	1.091423
C9	H21	1.091478
C10	H26	1.089802
C10	H24	1.089245
C10	H25	1.091485
C11	H29	1.089066
C11	H27	1.091448
C11	H28	1.091563
C13	C17	1.515957
C13	H30	1.094333
C13	C18	1.513474
C14	C16	1.385290
C14	C15	1.381846
C15	H31	1.084662
C16	H32	1.085343
C17	H34	1.090061
C17	H33	1.090127
C17	H35	1.090246
C18	H38	1.090576
C18	H37	1.089652
C18	H36	1.089745
C19	H39	1.092714
C19	H40	1.089953
C19	C20	1.509726
C20	H41	1.090312
C20	H43	1.089327
C20	H42	1.089669

Total SCF energy

	Value	Units
Total Energy	-1584.17806310	Eh
Nuclear Repulsion	2003.90640825	Eh
Electronic Energy	-3588.08447135	Eh
One Electron Energy	-6156.48250583	Eh
Two Electron Energy	2568.39803449	Eh
Potential Energy	-3163.14308954	Eh
Kinetic Energy	1578.96502644	Eh
Virial Ratio	2.00330155
Dispersion correction	-0.020831295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.51946	8.75986	1.24040
y	10.64599	-10.55605	0.08994
z	-0.88931	0.44182	-0.44749
μ [Debye]			3.35953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1780631	Eh
Final Single Point Energy	-1584.19889439
Nuclear Repulsion	2003.90640825	Eh
Dispersion correction	-0.020831295	Eh

Report data

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