Tebupirimfos_CONF437_water

Title:	Tebupirimfos_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392795
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_CONF437_water
S	3.461762	-0.840071	1.655265
P	1.900892	-0.341902	0.666016
O	1.701741	1.181421	0.263221
O	0.553906	-0.577481	1.543262
O	1.626563	-1.101467	-0.706764
N	-2.589072	-1.175702	-0.136790
N	-2.520499	1.063711	0.573155
C	-4.502741	0.240612	-0.615219
C	-4.462990	-0.126127	-2.102953
C	-4.979792	1.683043	-0.473828
C	-5.484936	-0.683502	0.113971
C	-3.120558	0.041717	-0.023779
C	2.629042	1.865248	-0.632072
C	-0.687931	-0.358357	0.989568
C	-1.381503	-1.376135	0.360142
C	-1.310298	0.868386	1.079434
C	1.790067	2.655369	-1.608337
C	3.552961	2.726946	0.196651
C	2.288684	-2.324835	-1.099247
C	3.486304	-2.027615	-1.963482
H	-5.445900	0.031365	-2.550887
H	-4.191271	-1.169581	-2.258065
H	-3.747917	0.494465	-2.646780
H	-5.057366	1.992913	0.568280
H	-4.322301	2.385984	-0.985763
H	-5.971800	1.778500	-0.918558
H	-6.490397	-0.550444	-0.289572
H	-5.523751	-0.459615	1.181836
H	-5.216655	-1.733445	-0.001568
H	3.215309	1.121028	-1.179629
H	-0.955040	-2.369515	0.266881
H	-0.833658	1.706625	1.575242
H	1.172325	3.392073	-1.092637
H	2.441453	3.188476	-2.300636
H	1.141450	2.004137	-2.194174
H	2.994283	3.470160	0.767075
H	4.244327	3.255248	-0.460012
H	4.143527	2.126156	0.888127
H	2.571676	-2.898607	-0.215963
H	1.538517	-2.895857	-1.643896
H	4.248022	-1.473150	-1.415336
H	3.929714	-2.967150	-2.294738
H	3.208076	-1.459149	-2.851063

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	1.913923
P2	O4	1.624632
P2	O5	1.592708
P2	O3	1.588212
O3	C13	1.459129
O4	C14	1.377226
O5	C19	1.445364
N6	C15	1.321112
N6	C12	1.333176
N7	C12	1.326979
N7	C16	1.326294
C8	C12	1.516506
C8	C10	1.525836
C8	C11	1.533105
C8	C9	1.532785
C9	H21	1.091586
C9	H22	1.089352
C9	H23	1.091884
C10	H26	1.091319
C10	H25	1.090183
C10	H24	1.089966
C11	H28	1.091773
C11	H27	1.091560
C11	H29	1.089818
C13	H30	1.094254
C13	C17	1.510385
C13	C18	1.510937
C14	C15	1.383145
C14	C16	1.378519
C15	H31	1.085068
C16	H32	1.084277
C17	H34	1.089855
C17	H33	1.091002
C17	H35	1.089960
C18	H37	1.090090
C18	H38	1.089888
C18	H36	1.090812
C19	H39	1.090637
C19	C20	1.506498
C19	H40	1.088788
C20	H41	1.090004
C20	H42	1.090444
C20	H43	1.090121

Solvation input


CPCM Dielectric	-0.02389048Eh
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	-1584.18539085	Eh
Nuclear Repulsion	2013.78287892	Eh
Electronic Energy	-3597.96826977	Eh
One Electron Energy	-6176.38219232	Eh
Two Electron Energy	2578.41392255	Eh
Potential Energy	-3163.10293664	Eh
Kinetic Energy	1578.91754579	Eh
Virial Ratio	2.00333636
Dispersion correction	-0.021343342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94741	14.36339	0.41598
y	8.72204	-8.63229	0.08975
z	-19.94247	18.03111	-1.91136
μ [Debye]			4.97724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18539085	Eh
Final Single Point Energy	-1584.20673419
CPCM Dielectric	-0.02389048	Eh
Nuclear Repulsion	2013.78287892	Eh
Dispersion correction	-0.021343342	Eh

Report data

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