Tebupirimfos_CONF397_gas

Title:	Tebupirimfos_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393142
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_CONF397_gas
S	3.453492	-0.160770	1.726411
P	1.888789	0.011400	0.651671
O	1.771396	1.251239	-0.337079
O	0.545982	0.205497	1.544235
O	1.527567	-1.206422	-0.321248
N	-2.647083	-1.095266	0.493972
N	-2.550733	1.189544	-0.044949
C	-4.575831	-0.088127	-0.577103
C	-5.526968	-0.390815	0.588609
C	-4.628164	-1.241100	-1.585324
C	-5.000989	1.207685	-1.262197
C	-3.169173	0.017523	-0.018322
C	2.911463	1.864511	-0.978549
C	-0.702681	0.148463	0.987786
C	-1.428726	-1.031664	0.990367
C	-1.326002	1.259583	0.453209
C	3.520970	0.936741	-2.011606
C	2.407804	3.158013	-1.583103
C	1.886671	-2.561615	-0.018391
C	3.136466	-2.962413	-0.766274
H	-6.550310	-0.492767	0.222798
H	-5.517736	0.413255	1.326571
H	-5.254098	-1.317825	1.092168
H	-3.962254	-1.060031	-2.431034
H	-4.341638	-2.185766	-1.125699
H	-5.640363	-1.346975	-1.979334
H	-6.011775	1.096478	-1.658669
H	-4.341899	1.461820	-2.092378
H	-4.999245	2.052425	-0.574803
H	3.652348	2.082342	-0.203195
H	-1.010875	-1.939420	1.415864
H	-0.829941	2.223851	0.430821
H	4.324660	1.452699	-2.537304
H	3.952943	0.047318	-1.553285
H	2.779255	0.625362	-2.747453
H	3.237084	3.698601	-2.038725
H	1.963926	3.804396	-0.826626
H	1.663016	2.969152	-2.357058
H	2.028169	-2.694061	1.057140
H	1.032978	-3.168426	-0.322139
H	3.996119	-2.389709	-0.420472
H	3.346081	-4.018487	-0.594536
H	3.020102	-2.812498	-1.839248

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	1.906044
P2	O4	1.624030
P2	O5	1.600045
P2	O3	1.590160
O3	C13	1.444763
O4	C14	1.368228
O5	C19	1.434303
N6	C15	1.317136
N6	C12	1.331662
N7	C12	1.325447
N7	C16	1.324021
C8	C12	1.517262
C8	C11	1.526185
C8	C10	1.532513
C8	C9	1.534655
C9	H23	1.089668
C9	H21	1.091531
C9	H22	1.091422
C10	H24	1.091534
C10	H25	1.088920
C10	H26	1.091330
C11	H29	1.089082
C11	H27	1.091442
C11	H28	1.090039
C13	C18	1.514036
C13	H30	1.094319
C13	C17	1.516398
C14	C16	1.381626
C14	C15	1.385586
C15	H31	1.086125
C16	H32	1.084615
C17	H34	1.089831
C17	H33	1.090178
C17	H35	1.090215
C18	H37	1.089539
C18	H36	1.089739
C18	H38	1.090589
C19	H39	1.092854
C19	C20	1.510614
C19	H40	1.090538
C20	H41	1.089299
C20	H42	1.090287
C20	H43	1.089628

Total SCF energy

	Value	Units
Total Energy	-1584.17490802	Eh
Nuclear Repulsion	2012.40980336	Eh
Electronic Energy	-3596.58471138	Eh
One Electron Energy	-6173.23022150	Eh
Two Electron Energy	2576.64551012	Eh
Potential Energy	-3163.13901399	Eh
Kinetic Energy	1578.96410597	Eh
Virial Ratio	2.00330014
Dispersion correction	-0.021411837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.01843	14.41656	0.39814
y	-1.59032	1.36410	-0.22622
z	-19.58429	18.60183	-0.98246
μ [Debye]			2.75515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17490802	Eh
Final Single Point Energy	-1584.19631986
Nuclear Repulsion	2012.40980336	Eh
Dispersion correction	-0.021411837	Eh

Report data

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