Tebupirimfos_CONF453_water

Title:	Tebupirimfos_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392782
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_CONF453_water
S	1.443408	-0.041146	2.298282
P	1.971055	-0.041376	0.455652
O	2.267865	1.410564	-0.104004
O	0.855608	-0.684794	-0.555854
O	3.244677	-0.884896	0.025916
N	-2.541330	-1.010599	0.610036
N	-2.442349	0.723779	-0.973011
C	-4.588071	0.187871	0.086282
C	-4.788939	0.782898	1.485886
C	-5.334350	-1.145852	-0.010731
C	-5.159984	1.150364	-0.950413
C	-3.103308	-0.043562	-0.116409
C	3.103905	1.750608	-1.256934
C	-0.481461	-0.448500	-0.388876
C	-1.244223	-1.215231	0.475806
C	-1.136557	0.527577	-1.107642
C	2.436357	1.359494	-2.556208
C	3.352562	3.237891	-1.157211
C	3.599804	-2.152570	0.625192
C	2.705289	-3.281380	0.178947
H	-5.850556	0.961362	1.666013
H	-4.268962	1.736739	1.592551
H	-4.427409	0.112244	2.265797
H	-5.187620	-1.615411	-0.985477
H	-5.013149	-1.850942	0.754229
H	-6.405236	-0.980948	0.118728
H	-6.229240	1.275805	-0.771395
H	-5.039823	0.774360	-1.967269
H	-4.700703	2.136977	-0.899698
H	4.052233	1.220983	-1.151102
H	-0.795180	-2.013454	1.056768
H	-0.603882	1.155602	-1.813939
H	3.066260	1.684981	-3.384423
H	2.307061	0.282616	-2.654597
H	1.465383	1.843546	-2.666828
H	4.021569	3.542935	-1.961651
H	3.828027	3.502667	-0.212831
H	2.426786	3.806299	-1.256684
H	4.626450	-2.322782	0.307898
H	3.593379	-2.046716	1.711261
H	3.119548	-4.217623	0.554143
H	1.692897	-3.191765	0.572668
H	2.657051	-3.351498	-0.907520

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	1.916689
P2	O4	1.637484
P2	O5	1.586919
P2	O3	1.584121
O3	C13	1.464186
O4	C14	1.368017
O5	C19	1.446459
N6	C15	1.319992
N6	C12	1.333680
N7	C16	1.327296
N7	C12	1.326441
C8	C9	1.534046
C8	C11	1.525849
C8	C12	1.516300
C8	C10	1.531392
C9	H22	1.091589
C9	H21	1.091479
C9	H23	1.090294
C10	H24	1.091854
C10	H26	1.091215
C10	H25	1.088800
C11	H29	1.089457
C11	H28	1.090786
C11	H27	1.091371
C13	C17	1.512185
C13	C18	1.511220
C13	H30	1.091343
C14	C15	1.384687
C14	C16	1.377861
C15	H31	1.084581
C16	H32	1.084903
C17	H34	1.089066
C17	H33	1.090257
C17	H35	1.090566
C18	H38	1.090891
C18	H37	1.089966
C18	H36	1.089838
C19	H40	1.091234
C19	C20	1.507814
C19	H39	1.087957
C20	H41	1.090382
C20	H43	1.089795
C20	H42	1.089947

Solvation input


CPCM Dielectric	-0.02578355Eh
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	-1584.18445563	Eh
Nuclear Repulsion	2011.46935382	Eh
Electronic Energy	-3595.65380945	Eh
One Electron Energy	-6172.11869371	Eh
Two Electron Energy	2576.46488426	Eh
Potential Energy	-3163.08973621	Eh
Kinetic Energy	1578.90528058	Eh
Virial Ratio	2.00334357
Dispersion correction	-0.021463321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67111	14.48105	1.80994
y	2.21029	-2.78826	-0.57797
z	-10.29470	8.49632	-1.79837
μ [Debye]			6.64965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18445563	Eh
Final Single Point Energy	-1584.20591895
CPCM Dielectric	-0.02578355	Eh
Nuclear Repulsion	2011.46935382	Eh
Dispersion correction	-0.021463321	Eh

Report data

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