Tebupirimfos_CONF367_gas

Title:	Tebupirimfos_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393148
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_CONF367_gas
S	1.682647	0.952262	1.801720
P	1.868887	0.341492	-0.004208
O	3.104959	0.872259	-0.841473
O	0.660589	0.767791	-1.012503
O	1.954722	-1.227287	-0.244174
N	-2.686914	0.885477	0.337547
N	-2.455326	-1.049558	-0.977596
C	-4.598870	-0.590406	0.120682
C	-4.734067	-0.733586	1.641764
C	-5.017286	-1.893808	-0.554244
C	-5.502761	0.549904	-0.364260
C	-3.158328	-0.238809	-0.199207
C	3.429044	2.284650	-0.863180
C	-0.628450	0.421584	-0.714400
C	-1.434911	1.214469	0.089078
C	-1.198034	-0.724042	-1.234347
C	4.686603	2.497942	-0.049267
C	3.566115	2.694414	-2.313631
C	2.136314	-2.179472	0.816144
C	0.809626	-2.665342	1.349055
H	-5.766161	-0.970602	1.906177
H	-4.454965	0.186414	2.153868
H	-4.102512	-1.538460	2.022277
H	-4.404644	-2.734751	-0.230609
H	-6.055656	-2.117476	-0.303069
H	-4.939921	-1.833143	-1.639408
H	-5.238370	1.495232	0.107981
H	-6.544549	0.329825	-0.124289
H	-5.433533	0.679087	-1.445928
H	2.612190	2.851576	-0.403966
H	-1.053009	2.127613	0.533296
H	-0.626772	-1.388087	-1.875385
H	5.521445	1.929750	-0.460563
H	4.959921	3.553219	-0.055091
H	4.533568	2.196369	0.986294
H	3.797964	3.757678	-2.378396
H	2.641259	2.517598	-2.861710
H	4.369246	2.143950	-2.804532
H	2.707704	-2.994181	0.372616
H	2.735776	-1.742014	1.616701
H	0.192384	-3.091890	0.558902
H	0.980092	-3.440593	2.096764
H	0.257536	-1.856492	1.826432

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	1.915490
P2	O5	1.589345
P2	O4	1.630452
P2	O3	1.584487
O3	C13	1.449259
O4	C14	1.367606
O5	C19	1.436630
N6	C15	1.318137
N6	C12	1.332049
N7	C16	1.323883
N7	C12	1.325675
C8	C12	1.516941
C8	C11	1.533784
C8	C9	1.533776
C8	C10	1.526255
C9	H21	1.091471
C9	H23	1.091547
C9	H22	1.089288
C10	H25	1.091480
C10	H26	1.089608
C10	H24	1.089612
C11	H29	1.091552
C11	H28	1.091487
C11	H27	1.089293
C13	C18	1.513441
C13	C17	1.513077
C13	H30	1.095232
C14	C15	1.387308
C14	C16	1.381025
C15	H31	1.084901
C16	H32	1.085461
C17	H33	1.090398
C17	H34	1.090113
C17	H35	1.089382
C18	H36	1.090174
C18	H38	1.090419
C18	H37	1.089501
C19	H40	1.091612
C19	C20	1.510021
C19	H39	1.089474
C20	H41	1.089620
C20	H42	1.090478
C20	H43	1.089463

Total SCF energy

	Value	Units
Total Energy	-1584.17766842	Eh
Nuclear Repulsion	2015.33713203	Eh
Electronic Energy	-3599.51480045	Eh
One Electron Energy	-6179.28919676	Eh
Two Electron Energy	2579.77439630	Eh
Potential Energy	-3163.14493832	Eh
Kinetic Energy	1578.96726989	Eh
Virial Ratio	2.00329988
Dispersion correction	-0.021336607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72166	13.56776	0.84610
y	-3.72691	3.63790	-0.08900
z	0.36253	-0.73057	-0.36805
μ [Debye]			2.35616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17766842	Eh
Final Single Point Energy	-1584.19900503
Nuclear Repulsion	2015.33713203	Eh
Dispersion correction	-0.021336607	Eh

Report data

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