Tebupirimfos_CONF312_water

Title:	Tebupirimfos_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392838
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_CONF312_water
S	3.719401	-0.610985	1.323578
P	2.246812	-0.271678	0.147869
O	2.057998	1.180838	-0.460255
O	0.863696	-0.591522	0.946028
O	2.170577	-1.085182	-1.215067
N	-2.127118	0.088334	-1.027126
N	-2.694980	-0.357730	1.201997
C	-4.475848	0.144775	-0.414075
C	-4.659837	1.569002	-0.950275
C	-5.393990	-0.054903	0.788046
C	-4.858572	-0.863750	-1.503608
C	-3.017032	-0.054590	-0.049578
C	2.178323	2.378580	0.367717
C	-0.423187	-0.388643	0.531501
C	-0.843099	-0.078125	-0.753340
C	-1.413122	-0.519411	1.488533
C	3.473386	3.066875	0.005341
C	0.954291	3.225942	0.113269
C	2.606936	-2.458765	-1.324614
C	1.703638	-3.419209	-0.593516
H	-4.066938	1.744731	-1.847525
H	-4.375210	2.315031	-0.205744
H	-5.707586	1.738004	-1.205557
H	-6.428603	0.103021	0.478330
H	-5.325660	-1.063347	1.196204
H	-5.181781	0.649233	1.592524
H	-4.724873	-1.891276	-1.159896
H	-4.265053	-0.729881	-2.407534
H	-5.908700	-0.739386	-1.774142
H	2.204899	2.083278	1.420190
H	-0.160644	0.038725	-1.585472
H	-1.155293	-0.764834	2.513324
H	3.483319	3.363412	-1.044441
H	3.592323	3.965138	0.610936
H	4.330643	2.420728	0.194755
H	0.884798	3.518549	-0.935290
H	1.014935	4.135361	0.711179
H	0.038518	2.704282	0.392617
H	2.601756	-2.658358	-2.393991
H	3.636304	-2.534140	-0.970697
H	1.763459	-3.303879	0.488864
H	0.664806	-3.307823	-0.904164
H	2.014996	-4.436827	-0.829973

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	1.914664
P2	O3	1.585960
P2	O4	1.628609
P2	O5	1.589086
O3	C13	1.461028
O4	C14	1.367136
O5	C19	1.445386
N6	C12	1.329652
N6	C15	1.323394
N7	C16	1.323406
N7	C12	1.327423
C8	C10	1.525762
C8	C12	1.516822
C8	C9	1.532901
C8	C11	1.533194
C9	H21	1.089710
C9	H23	1.091562
C9	H22	1.091741
C10	H26	1.089966
C10	H24	1.091461
C10	H25	1.090056
C11	H27	1.091706
C11	H29	1.091524
C11	H28	1.089618
C13	H30	1.093439
C13	C17	1.510713
C13	C18	1.510305
C14	C16	1.383106
C14	C15	1.386926
C15	H31	1.082517
C16	H32	1.084852
C17	H35	1.090079
C17	H33	1.090906
C17	H34	1.089848
C18	H38	1.090323
C18	H36	1.090836
C18	H37	1.090054
C19	H39	1.087856
C19	H40	1.091117
C19	C20	1.507615
C20	H43	1.090139
C20	H41	1.090150
C20	H42	1.089991

Solvation input


CPCM Dielectric	-0.02268693Eh
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	-1584.18460999	Eh
Nuclear Repulsion	2018.55692413	Eh
Electronic Energy	-3602.74153412	Eh
One Electron Energy	-6185.60666306	Eh
Two Electron Energy	2582.86512893	Eh
Potential Energy	-3163.08613789	Eh
Kinetic Energy	1578.90152790	Eh
Virial Ratio	2.00334605
Dispersion correction	-0.021932930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57199	22.34952	-0.22248
y	7.25756	-6.99964	0.25792
z	-7.53502	6.93808	-0.59694
μ [Debye]			1.74693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18460999	Eh
Final Single Point Energy	-1584.20654292
CPCM Dielectric	-0.02268693	Eh
Nuclear Repulsion	2018.55692413	Eh
Dispersion correction	-0.021932930	Eh

Report data

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