Tebupirimfos_CONF68_gas

Title:	Tebupirimfos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393116
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_CONF68_gas
S	1.696467	-0.301451	1.899750
P	1.839589	-0.301540	-0.007163
O	2.099217	1.088046	-0.731480
O	0.530571	-0.810464	-0.821198
O	2.944283	-1.237460	-0.662431
N	-3.031970	-1.091211	-0.712722
N	-2.452802	0.964705	0.256624
C	-4.819149	0.343924	0.086303
C	-5.033882	1.647135	0.850286
C	-5.437599	-0.818091	0.872150
C	-5.489999	0.437953	-1.290482
C	-3.343182	0.063686	-0.126197
C	2.879828	2.149301	-0.138623
C	-0.757454	-0.468304	-0.544320
C	-1.758324	-1.355692	-0.914015
C	-1.169511	0.711193	0.050671
C	4.357733	1.816410	-0.195729
C	2.530589	3.410340	-0.899506
C	3.289034	-2.513757	-0.103196
C	4.610044	-2.429836	0.623746
H	-4.564647	1.622061	1.833615
H	-6.102935	1.815424	0.992116
H	-4.625593	2.504535	0.316501
H	-5.310536	-1.764735	0.348963
H	-4.985636	-0.914217	1.860967
H	-6.506418	-0.647482	1.012928
H	-5.358110	-0.482572	-1.858371
H	-5.078110	1.261207	-1.876962
H	-6.560941	0.615911	-1.176931
H	2.570283	2.253373	0.906275
H	-1.507242	-2.298086	-1.391205
H	-0.466869	1.471695	0.371792
H	4.939163	2.656854	0.183745
H	4.600784	0.948996	0.417828
H	4.676611	1.617356	-1.219034
H	2.823816	3.336273	-1.947118
H	3.053883	4.260220	-0.461855
H	1.461739	3.618105	-0.855760
H	2.505147	-2.865951	0.571472
H	3.341146	-3.205005	-0.944399
H	4.902624	-3.420109	0.973073
H	5.398380	-2.058283	-0.030312
H	4.534640	-1.775897	1.491800

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	1.912276
P2	O4	1.623325
P2	O5	1.589236
P2	O3	1.588393
O3	C13	1.444678
O4	C14	1.361155
O5	C19	1.435455
N6	C12	1.332160
N6	C15	1.316299
N7	C16	1.324206
N7	C12	1.323315
C8	C11	1.534411
C8	C9	1.525824
C8	C12	1.517290
C8	C10	1.533074
C9	H23	1.089386
C9	H21	1.089838
C9	H22	1.091472
C10	H24	1.089038
C10	H26	1.091467
C10	H25	1.091453
C11	H28	1.091494
C11	H29	1.091549
C11	H27	1.089614
C13	C17	1.516008
C13	H30	1.094742
C13	C18	1.513648
C14	C15	1.387758
C14	C16	1.383842
C15	H31	1.085753
C16	H32	1.084061
C17	H34	1.089923
C17	H33	1.090141
C17	H35	1.090165
C18	H37	1.089803
C18	H36	1.090394
C18	H38	1.089734
C19	H39	1.092564
C19	H40	1.090028
C19	C20	1.510151
C20	H41	1.090079
C20	H43	1.089422
C20	H42	1.089641

Total SCF energy

	Value	Units
Total Energy	-1584.17679885	Eh
Nuclear Repulsion	1989.90195754	Eh
Electronic Energy	-3574.07875639	Eh
One Electron Energy	-6128.36086545	Eh
Two Electron Energy	2554.28210906	Eh
Potential Energy	-3163.13863605	Eh
Kinetic Energy	1578.96183720	Eh
Virial Ratio	2.00330278
Dispersion correction	-0.020583386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22616	8.58116	1.35500
y	7.73475	-7.74793	-0.01318
z	-0.37923	-0.06528	-0.44450
μ [Debye]			3.62488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17679885	Eh
Final Single Point Energy	-1584.19738223
Nuclear Repulsion	1989.90195754	Eh
Dispersion correction	-0.020583386	Eh

Report data

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