Tebupirimfos_CONF167_gas

Title:	Tebupirimfos_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393201
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_CONF167_gas
S	1.990459	-1.188058	1.873623
P	1.861473	-0.891406	-0.014424
O	1.835254	0.632959	-0.483531
O	0.560952	-1.491707	-0.776821
O	2.940899	-1.598552	-0.941177
N	-2.354642	0.570430	-1.247818
N	-2.602798	-0.640864	0.751985
C	-4.369896	0.909773	0.057428
C	-4.169616	2.429322	0.019946
C	-4.997413	0.510403	1.389863
C	-5.294857	0.490406	-1.092426
C	-3.026580	0.235600	-0.146636
C	1.926822	1.772875	0.399942
C	-0.656025	-0.910009	-0.550954
C	-1.179980	0.007765	-1.447471
C	-1.425080	-1.214651	0.555822
C	2.599282	2.876361	-0.388554
C	0.549805	2.159094	0.898934
C	4.271358	-1.861679	-0.483781
C	5.104130	-0.604629	-0.367825
H	-3.520983	2.764201	0.831838
H	-5.129227	2.936678	0.134016
H	-3.726579	2.749388	-0.922047
H	-5.169268	-0.563314	1.453594
H	-4.368343	0.790093	2.234732
H	-5.959079	1.013533	1.505948
H	-5.459341	-0.588571	-1.095777
H	-4.879441	0.773260	-2.059164
H	-6.268273	0.972755	-0.986688
H	2.550990	1.497877	1.255387
H	-0.631344	0.283257	-2.342557
H	-1.083466	-1.931732	1.294646
H	3.583430	2.569908	-0.742510
H	1.999800	3.170580	-1.250579
H	2.728554	3.754001	0.244776
H	-0.120673	2.405414	0.074707
H	0.625929	3.035825	1.542945
H	0.101770	1.359181	1.488305
H	4.231721	-2.389341	0.472012
H	4.691275	-2.538079	-1.226932
H	6.136178	-0.872067	-0.139808
H	5.100761	-0.036271	-1.297309
H	4.750488	0.038704	0.438936

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	1.915558
P2	O4	1.622641
P2	O5	1.588738
P2	O3	1.595129
O3	C13	1.445101
O4	C14	1.367634
O5	C19	1.431282
N6	C12	1.332747
N6	C15	1.317681
N7	C12	1.324877
N7	C16	1.324663
C8	C10	1.525994
C8	C9	1.533149
C8	C12	1.516789
C8	C11	1.534140
C9	H23	1.089071
C9	H21	1.091805
C9	H22	1.091456
C10	H25	1.089844
C10	H26	1.091521
C10	H24	1.089249
C11	H27	1.091447
C11	H29	1.091503
C11	H28	1.089568
C13	H30	1.094073
C13	C18	1.514706
C13	C17	1.513806
C14	C15	1.385850
C14	C16	1.381740
C15	H31	1.085392
C16	H32	1.084789
C17	H35	1.089986
C17	H33	1.089837
C17	H34	1.090427
C18	H36	1.090672
C18	H37	1.090506
C18	H38	1.089933
C19	C20	1.512326
C19	H40	1.089092
C19	H39	1.092492
C20	H43	1.090781
C20	H41	1.090247
C20	H42	1.089487

Total SCF energy

	Value	Units
Total Energy	-1584.17621217	Eh
Nuclear Repulsion	2043.60086085	Eh
Electronic Energy	-3627.77707302	Eh
One Electron Energy	-6235.65976587	Eh
Two Electron Energy	2607.88269285	Eh
Potential Energy	-3163.15096217	Eh
Kinetic Energy	1578.97475000	Eh
Virial Ratio	2.00329420
Dispersion correction	-0.023076097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.83805	11.93965	1.10160
y	20.87116	-20.16950	0.70166
z	0.48367	-0.86755	-0.38389
μ [Debye]			3.46022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17621217	Eh
Final Single Point Energy	-1584.19928827
Nuclear Repulsion	2043.60086085	Eh
Dispersion correction	-0.023076097	Eh

Report data

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