Tebupirimfos_CONF213_water

Title:	Tebupirimfos_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392868
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_CONF213_water
S	1.980440	-0.289777	1.881926
P	1.957859	0.129897	0.009855
O	3.183025	0.932588	-0.592331
O	0.735083	1.101012	-0.471161
O	1.817721	-1.078055	-1.010900
N	-2.458713	-0.412161	-1.208813
N	-2.505386	0.422479	0.987573
C	-4.463305	-0.770867	0.110919
C	-5.361298	-0.178577	-0.980224
C	-5.064221	-0.448971	1.475795
C	-4.392325	-2.294007	-0.055904
C	-3.060915	-0.212922	-0.036425
C	3.969985	1.895362	0.167182
C	-0.556774	0.659559	-0.318976
C	-1.215822	0.011894	-1.349471
C	-1.260308	0.860365	0.850133
C	5.242917	2.107924	-0.617930
C	3.186869	3.172749	0.375226
C	1.832797	-2.471172	-0.626471
C	0.440116	-2.975734	-0.351264
H	-6.375137	-0.570074	-0.878886
H	-5.007206	-0.428767	-1.979713
H	-5.416900	0.909048	-0.903461
H	-4.481182	-0.871609	2.294020
H	-5.151062	0.624647	1.644469
H	-6.068195	-0.872785	1.535146
H	-5.385867	-2.729734	0.064903
H	-3.738891	-2.746250	0.693000
H	-4.023103	-2.577200	-1.041208
H	4.205607	1.442756	1.133713
H	-0.731160	-0.153839	-2.305608
H	-0.818962	1.388738	1.687684
H	5.041894	2.556364	-1.591808
H	5.896611	2.782979	-0.066461
H	5.781377	1.172217	-0.767706
H	2.880658	3.610396	-0.575607
H	3.815418	3.897916	0.892214
H	2.300963	3.017103	0.991783
H	2.281367	-2.992842	-1.469914
H	2.481817	-2.610128	0.238787
H	-0.204556	-2.871632	-1.223531
H	0.492248	-4.035723	-0.100383
H	-0.019659	-2.455318	0.489728

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	1.918668
P2	O4	1.633898
P2	O3	1.583658
P2	O5	1.587680
O3	C13	1.457086
O4	C14	1.373658
O5	C19	1.445264
N6	C12	1.332981
N6	C15	1.320752
N7	C12	1.326996
N7	C16	1.326971
C8	C10	1.525649
C8	C11	1.533892
C8	C12	1.516480
C8	C9	1.532251
C9	H23	1.091747
C9	H22	1.089474
C9	H21	1.091517
C10	H24	1.089977
C10	H26	1.091377
C10	H25	1.090251
C11	H29	1.089655
C11	H27	1.091594
C11	H28	1.091951
C13	H30	1.092956
C13	C18	1.512703
C13	C17	1.510609
C14	C15	1.384100
C14	C16	1.379166
C15	H31	1.084695
C16	H32	1.084184
C17	H34	1.089556
C17	H35	1.089917
C17	H33	1.090847
C18	H37	1.090054
C18	H38	1.090503
C18	H36	1.090589
C19	H39	1.088463
C19	C20	1.506613
C19	H40	1.090508
C20	H41	1.089628
C20	H42	1.090521
C20	H43	1.090639

Solvation input


CPCM Dielectric	-0.02098866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18555547	Eh
Nuclear Repulsion	2024.17247192	Eh
Electronic Energy	-3608.35802739	Eh
One Electron Energy	-6197.51108711	Eh
Two Electron Energy	2589.15305972	Eh
Potential Energy	-3163.10936232	Eh
Kinetic Energy	1578.92380685	Eh
Virial Ratio	2.00333249
Dispersion correction	-0.022003749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59288	14.63804	1.04516
y	-4.18998	4.11826	-0.07172
z	-1.69980	1.08227	-0.61752
μ [Debye]			3.09101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18555547	Eh
Final Single Point Energy	-1584.20755922
CPCM Dielectric	-0.02098866	Eh
Nuclear Repulsion	2024.17247192	Eh
Dispersion correction	-0.022003749	Eh

Report data

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