Tebupirimfos_CONF34_gas

Title:	Tebupirimfos_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393156
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_CONF34_gas
S	1.861058	-0.498906	1.820101
P	1.936799	-0.309147	-0.085788
O	1.892693	1.139333	-0.732697
O	0.701362	-0.994820	-0.891361
O	3.169640	-0.991828	-0.826335
N	-2.477286	0.700271	-1.073033
N	-2.577020	-0.924880	0.622716
C	-4.557790	0.439754	0.144543
C	-5.359075	0.180171	-1.137300
C	-4.606067	1.936238	0.475387
C	-5.162849	-0.358486	1.295523
C	-3.115245	0.042046	-0.106808
C	2.532253	2.341604	-0.245053
C	-0.585152	-0.627147	-0.605361
C	-1.224343	0.372869	-1.320500
C	-1.318913	-1.257603	0.381499
C	1.679500	2.993879	0.825009
C	3.966771	2.108788	0.190414
C	3.854549	-2.132813	-0.293064
C	3.076242	-3.413147	-0.486772
H	-5.349483	-0.878152	-1.404243
H	-4.957540	0.745341	-1.977675
H	-6.400215	0.475567	-0.995526
H	-4.187112	2.535412	-0.332026
H	-5.639125	2.251800	0.631769
H	-4.050861	2.159824	1.388086
H	-5.162596	-1.428702	1.092045
H	-6.196635	-0.045601	1.452520
H	-4.618982	-0.204209	2.226997
H	2.540423	2.981495	-1.129419
H	-0.708090	0.907868	-2.111067
H	-0.881563	-2.046989	0.983257
H	2.082543	3.979619	1.059798
H	0.653894	3.127178	0.481184
H	1.662883	2.405237	1.740841
H	4.430135	3.071047	0.409750
H	4.552332	1.630522	-0.593966
H	4.024227	1.501919	1.094241
H	4.800707	-2.166483	-0.831845
H	4.071211	-1.966391	0.764656
H	2.813606	-3.565720	-1.532685
H	3.684818	-4.258248	-0.164128
H	2.162049	-3.420680	0.106185

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	1.916809
P2	O3	1.586988
P2	O4	1.626469
P2	O5	1.591967
O3	C13	1.446475
O4	C14	1.368246
O5	C19	1.433640
N6	C15	1.318445
N6	C12	1.331857
N7	C16	1.323527
N7	C12	1.325457
C8	C9	1.533807
C8	C10	1.533380
C8	C12	1.517328
C8	C11	1.525791
C9	H22	1.089439
C9	H23	1.091481
C9	H21	1.091512
C10	H24	1.089242
C10	H25	1.091441
C10	H26	1.091450
C11	H27	1.089388
C11	H28	1.091448
C11	H29	1.089604
C13	H30	1.091618
C13	C18	1.517128
C13	C17	1.515811
C14	C16	1.381945
C14	C15	1.385648
C15	H31	1.085236
C16	H32	1.084674
C17	H34	1.089886
C17	H33	1.090529
C17	H35	1.088818
C18	H36	1.090301
C18	H37	1.089437
C18	H38	1.090181
C19	H40	1.092433
C19	C20	1.510808
C19	H39	1.089327
C20	H41	1.089124
C20	H42	1.090257
C20	H43	1.089680

Total SCF energy

	Value	Units
Total Energy	-1584.17441779	Eh
Nuclear Repulsion	2023.79252594	Eh
Electronic Energy	-3607.96694374	Eh
One Electron Energy	-6196.35597029	Eh
Two Electron Energy	2588.38902655	Eh
Potential Energy	-3163.13765981	Eh
Kinetic Energy	1578.96324202	Eh
Virial Ratio	2.00330038
Dispersion correction	-0.021417767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76355	12.99237	1.22882
y	7.77393	-7.53395	0.23999
z	2.07053	-2.54377	-0.47324
μ [Debye]			3.40216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17441779	Eh
Final Single Point Energy	-1584.19583556
Nuclear Repulsion	2023.79252594	Eh
Dispersion correction	-0.021417767	Eh

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