Tebupirimfos_CONF402_gas

Title:	Tebupirimfos_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393138
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_CONF402_gas
S	3.491460	-0.418940	1.597688
P	1.906330	-0.200142	0.561683
O	1.653607	1.180021	-0.184894
O	0.568949	-0.312297	1.477433
O	1.659015	-1.237098	-0.631253
N	-2.548743	1.124188	0.360347
N	-2.636093	-1.206871	0.077542
C	-4.575066	0.153528	-0.553596
C	-5.465202	0.701849	0.569079
C	-5.128350	-1.183579	-1.038190
C	-4.553666	1.151144	-1.717503
C	-3.166470	0.004365	-0.011609
C	2.722500	2.055778	-0.606922
C	-0.685500	-0.198482	0.944223
C	-1.321628	1.028295	0.830752
C	-1.405946	-1.309613	0.553916
C	3.475127	1.459847	-1.779989
C	2.073597	3.382567	-0.939596
C	2.088000	-2.603578	-0.539276
C	3.388811	-2.804877	-1.279477
H	-5.097767	1.660587	0.933957
H	-5.510490	0.011688	1.413449
H	-6.483819	0.845589	0.204207
H	-4.520054	-1.607327	-1.837173
H	-5.173755	-1.920199	-0.237159
H	-6.139068	-1.041978	-1.424945
H	-4.179587	2.123973	-1.401786
H	-5.561818	1.286035	-2.113173
H	-3.923508	0.794721	-2.534442
H	3.406770	2.180374	0.237963
H	-0.825234	1.943502	1.135866
H	-0.984344	-2.306568	0.637374
H	4.233448	2.163015	-2.125122
H	3.988116	0.539087	-1.502140
H	2.803504	1.248052	-2.612289
H	1.378219	3.285787	-1.773991
H	2.838321	4.106499	-1.220006
H	1.531644	3.785023	-0.084168
H	2.193446	-2.908370	0.505182
H	1.286700	-3.196648	-0.981250
H	4.194660	-2.244259	-0.807476
H	3.660586	-3.860637	-1.265579
H	3.303157	-2.492601	-2.319844

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	1.906257
P2	O4	1.624735
P2	O5	1.599856
P2	O3	1.589370
O3	C13	1.444850
O4	C14	1.367812
O5	C19	1.435185
N6	C15	1.317683
N6	C12	1.331894
N7	C16	1.323159
N7	C12	1.325270
C8	C11	1.533093
C8	C9	1.534079
C8	C10	1.526044
C8	C12	1.516622
C9	H21	1.089644
C9	H23	1.091501
C9	H22	1.091482
C10	H24	1.089936
C10	H26	1.091412
C10	H25	1.089184
C11	H27	1.089040
C11	H29	1.091570
C11	H28	1.091385
C13	C18	1.513974
C13	H30	1.094340
C13	C17	1.515806
C14	C16	1.380577
C14	C15	1.386548
C15	H31	1.084945
C16	H32	1.085649
C17	H34	1.090026
C17	H33	1.090235
C17	H35	1.090256
C18	H38	1.089698
C18	H37	1.089729
C18	H36	1.090473
C19	H39	1.093119
C19	C20	1.510142
C19	H40	1.090484
C20	H41	1.089252
C20	H42	1.090268
C20	H43	1.089595

Total SCF energy

	Value	Units
Total Energy	-1584.17503458	Eh
Nuclear Repulsion	2011.61586559	Eh
Electronic Energy	-3595.79090017	Eh
One Electron Energy	-6171.65834439	Eh
Two Electron Energy	2575.86744422	Eh
Potential Energy	-3163.14520765	Eh
Kinetic Energy	1578.97017307	Eh
Virial Ratio	2.00329636
Dispersion correction	-0.021284777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.25571	14.64748	0.39177
y	4.32169	-4.27524	0.04645
z	-18.46639	17.52113	-0.94526
μ [Debye]			2.60351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17503458	Eh
Final Single Point Energy	-1584.19631935
Nuclear Repulsion	2011.61586559	Eh
Dispersion correction	-0.021284777	Eh

Report data

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