Tebupirimfos_CONF102_gas

Title:	Tebupirimfos_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393229
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_CONF102_gas
S	1.559951	0.334555	1.899684
P	1.847400	-0.069242	0.054273
O	3.022924	0.695894	-0.693900
O	0.607336	0.228953	-0.946727
O	2.127757	-1.591558	-0.330458
N	-2.489278	-1.194923	0.298650
N	-2.916246	0.848024	-0.775778
C	-4.794988	-0.372019	0.153875
C	-5.525487	-0.429981	-1.193666
C	-5.264381	0.863715	0.930783
C	-5.105642	-1.630153	0.959148
C	-3.308179	-0.240608	-0.115994
C	3.487695	2.003993	-0.294191
C	-0.702885	0.039181	-0.623685
C	-1.196307	-1.064580	0.047930
C	-1.630306	0.989466	-1.021597
C	4.829698	2.199545	-0.965761
C	2.477350	3.069138	-0.671849
C	3.118554	-2.358428	0.364310
C	2.810975	-3.823519	0.175095
H	-6.603445	-0.494294	-1.034764
H	-5.223904	-1.305168	-1.772054
H	-5.323604	0.457867	-1.791958
H	-4.764270	0.938148	1.897846
H	-5.067365	1.780034	0.376056
H	-6.338039	0.803147	1.117228
H	-4.798050	-2.534546	0.435531
H	-6.180483	-1.692774	1.137996
H	-4.603545	-1.626739	1.926158
H	3.617293	1.998613	0.792474
H	-0.546457	-1.863905	0.387059
H	-1.312395	1.878518	-1.557778
H	4.732439	2.211519	-2.051777
H	5.260753	3.151051	-0.655099
H	5.529394	1.410556	-0.691601
H	2.260608	3.046576	-1.740178
H	2.873140	4.054927	-0.426904
H	1.543862	2.949335	-0.121712
H	4.102507	-2.110430	-0.040401
H	3.112663	-2.095873	1.425620
H	3.573183	-4.422746	0.672593
H	1.845706	-4.083902	0.607561
H	2.803248	-4.097666	-0.879014

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	1.910817
P2	O4	1.621320
P2	O3	1.589671
P2	O5	1.595012
O3	C13	1.444611
O4	C14	1.362736
O5	C19	1.432645
N6	C15	1.323489
N6	C12	1.324102
N7	C12	1.331933
N7	C16	1.316843
C8	C12	1.516806
C8	C10	1.533282
C8	C9	1.533902
C8	C11	1.525736
C9	H22	1.091530
C9	H21	1.091503
C9	H23	1.089488
C10	H25	1.089118
C10	H26	1.091408
C10	H24	1.091266
C11	H27	1.089364
C11	H28	1.091417
C11	H29	1.089597
C13	H30	1.094379
C13	C18	1.515901
C13	C17	1.513347
C14	C16	1.386176
C14	C15	1.383047
C15	H31	1.084543
C16	H32	1.085804
C17	H34	1.089809
C17	H33	1.090428
C17	H35	1.089606
C18	H36	1.090327
C18	H37	1.090150
C18	H38	1.090139
C19	H40	1.093320
C19	H39	1.092455
C19	C20	1.508940
C20	H43	1.089202
C20	H42	1.089298
C20	H41	1.089742

Total SCF energy

	Value	Units
Total Energy	-1584.17767655	Eh
Nuclear Repulsion	1987.49090038	Eh
Electronic Energy	-3571.66857692	Eh
One Electron Energy	-6123.58240692	Eh
Two Electron Energy	2551.91382999	Eh
Potential Energy	-3163.14640457	Eh
Kinetic Energy	1578.96872803	Eh
Virial Ratio	2.00329896
Dispersion correction	-0.020163579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.53760	10.96863	1.43104
y	-0.35633	0.39129	0.03497
z	-1.69192	1.23320	-0.45872
μ [Debye]			3.82075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17767655	Eh
Final Single Point Energy	-1584.19784013
Nuclear Repulsion	1987.49090038	Eh
Dispersion correction	-0.020163579	Eh

Report data

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