Tebupirimfos_CONF27_gas

Title:	Tebupirimfos_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393169
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_CONF27_gas
S	1.727231	0.530195	1.696699
P	1.830565	-0.052215	-0.126603
O	3.064442	0.383533	-1.020362
O	0.609347	0.424139	-1.087700
O	1.787449	-1.627313	-0.368903
N	-2.643591	1.000010	0.375574
N	-2.657603	-1.067689	-0.743157
C	-4.698213	-0.339263	0.345865
C	-4.800305	-1.648922	1.137646
C	-5.516946	-0.462608	-0.945160
C	-5.245957	0.808755	1.189183
C	-3.244081	-0.112196	-0.024493
C	3.732393	1.666861	-1.025219
C	-0.689701	0.231812	-0.701144
C	-1.373291	1.172082	0.046467
C	-1.393090	-0.900824	-1.078406
C	2.769406	2.839211	-1.042314
C	4.738380	1.746621	0.106737
C	2.301302	-2.559427	0.591989
C	3.810838	-2.539584	0.670356
H	-5.840669	-1.845953	1.402862
H	-4.227388	-1.598258	2.065356
H	-4.432034	-2.494120	0.557724
H	-5.469806	0.454833	-1.534556
H	-5.160193	-1.283654	-1.565930
H	-6.565760	-0.648568	-0.706584
H	-6.289400	0.609749	1.440278
H	-5.203206	1.760038	0.660024
H	-4.693309	0.928367	2.120425
H	4.270693	1.648752	-1.974469
H	-0.885164	2.081207	0.380972
H	-0.918984	-1.678874	-1.668126
H	2.224321	2.932133	-0.102826
H	3.337756	3.758744	-1.184186
H	2.053875	2.763042	-1.859902
H	4.247985	1.801497	1.077343
H	5.350903	2.640310	-0.016432
H	5.405074	0.884370	0.102317
H	1.860174	-2.351896	1.569514
H	1.940481	-3.530719	0.256170
H	4.177311	-1.600041	1.084071
H	4.148956	-3.340671	1.328107
H	4.264081	-2.691059	-0.308438

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	1.916849
P2	O4	1.625421
P2	O5	1.594209
P2	O3	1.584656
O3	C13	1.446759
O4	C14	1.368920
O5	C19	1.433944
N6	C15	1.323474
N6	C12	1.325762
N7	C16	1.318798
N7	C12	1.331691
C8	C12	1.517638
C8	C11	1.526157
C8	C9	1.533801
C8	C10	1.533716
C9	H23	1.089171
C9	H21	1.091567
C9	H22	1.091534
C10	H26	1.091563
C10	H25	1.089378
C10	H24	1.091470
C11	H28	1.089393
C11	H27	1.091524
C11	H29	1.089467
C13	H30	1.091408
C13	C17	1.517248
C13	C18	1.516475
C14	C15	1.382145
C14	C16	1.385622
C15	H31	1.084744
C16	H32	1.085315
C17	H33	1.090133
C17	H34	1.090271
C17	H35	1.089145
C18	H37	1.090429
C18	H36	1.088841
C18	H38	1.089944
C19	H39	1.092345
C19	C20	1.511699
C19	H40	1.089208
C20	H42	1.090275
C20	H41	1.090048
C20	H43	1.089225

Total SCF energy

	Value	Units
Total Energy	-1584.17414128	Eh
Nuclear Repulsion	2014.93176296	Eh
Electronic Energy	-3599.10590424	Eh
One Electron Energy	-6178.62937255	Eh
Two Electron Energy	2579.52346831	Eh
Potential Energy	-3163.13267453	Eh
Kinetic Energy	1578.95853325	Eh
Virial Ratio	2.00330320
Dispersion correction	-0.021406308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85857	9.12004	1.26147
y	-0.68960	0.56578	-0.12382
z	2.94971	-3.41724	-0.46753
μ [Debye]			3.43399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17414128	Eh
Final Single Point Energy	-1584.19554759
Nuclear Repulsion	2014.93176296	Eh
Dispersion correction	-0.021406308	Eh

Report data

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