Tebupirimfos_CONF92_water

Title:	Tebupirimfos_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392747
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_CONF92_water
S	1.605737	0.263300	1.959560
P	1.773360	-0.016657	0.069517
O	3.058996	0.557331	-0.658415
O	0.604276	0.649062	-0.849979
O	1.703139	-1.517477	-0.448562
N	-2.668574	-0.866516	-1.008263
N	-2.717139	0.886675	0.556287
C	-4.753380	-0.420627	0.153868
C	-5.348048	0.494844	1.220108
C	-4.875419	-1.874915	0.622350
C	-5.536078	-0.238120	-1.151569
C	-3.292296	-0.109427	-0.105755
C	3.780533	1.742125	-0.211328
C	-0.715885	0.382693	-0.583541
C	-1.390874	-0.627908	-1.244612
C	-1.436212	1.134977	0.320974
C	5.148134	1.671577	-0.850605
C	3.015759	2.991890	-0.587893
C	2.292191	-2.614117	0.286757
C	3.800406	-2.572007	0.290748
H	-6.397464	0.236027	1.369605
H	-5.306061	1.544967	0.931940
H	-4.844065	0.388629	2.180730
H	-4.323108	-2.042102	1.549052
H	-5.922450	-2.116359	0.812642
H	-4.502837	-2.575542	-0.123989
H	-5.461428	0.786923	-1.519607
H	-6.592535	-0.454305	-0.983940
H	-5.180412	-0.905819	-1.935482
H	3.879543	1.680044	0.875547
H	-0.891001	-1.243817	-1.984632
H	-0.977132	1.958248	0.856426
H	5.749042	2.512925	-0.506695
H	5.670860	0.755103	-0.576911
H	5.083822	1.727083	-1.938150
H	2.850561	3.045912	-1.664707
H	3.592154	3.868268	-0.291207
H	2.051763	3.050898	-0.081704
H	1.895012	-2.614317	1.303172
H	1.929149	-3.506463	-0.218770
H	4.171053	-3.482119	0.762835
H	4.205021	-2.531204	-0.720160
H	4.190590	-1.728215	0.860328

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	1.918003
P2	O4	1.629544
P2	O3	1.584994
P2	O5	1.589276
O3	C13	1.457477
O4	C14	1.372868
O5	C19	1.445785
N6	C15	1.321103
N6	C12	1.332942
N7	C16	1.325821
N7	C12	1.327149
C8	C11	1.533001
C8	C10	1.532750
C8	C12	1.516251
C8	C9	1.525970
C9	H22	1.089753
C9	H21	1.091151
C9	H23	1.089989
C10	H26	1.089366
C10	H25	1.091229
C10	H24	1.091685
C11	H27	1.091667
C11	H28	1.091301
C11	H29	1.089422
C13	H30	1.093140
C13	C18	1.512810
C13	C17	1.511286
C14	C16	1.379474
C14	C15	1.383452
C15	H31	1.084826
C16	H32	1.084084
C17	H33	1.089601
C17	H35	1.090858
C17	H34	1.089989
C18	H36	1.090751
C18	H37	1.090088
C18	H38	1.090412
C19	C20	1.508808
C19	H40	1.087951
C19	H39	1.091261
C20	H41	1.090206
C20	H43	1.090252
C20	H42	1.089639

Solvation input


CPCM Dielectric	-0.02159341Eh
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	-1584.18667957	Eh
Nuclear Repulsion	1999.84326002	Eh
Electronic Energy	-3584.02993959	Eh
One Electron Energy	-6149.03659572	Eh
Two Electron Energy	2565.00665613	Eh
Potential Energy	-3163.11076667	Eh
Kinetic Energy	1578.92408710	Eh
Virial Ratio	2.00333302
Dispersion correction	-0.020806797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38233	8.05167	1.66933
y	-1.61256	1.42230	-0.19026
z	-1.40123	0.83207	-0.56917
μ [Debye]			4.50897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18667957	Eh
Final Single Point Energy	-1584.20748637
CPCM Dielectric	-0.02159341	Eh
Nuclear Repulsion	1999.84326002	Eh
Dispersion correction	-0.020806797	Eh

Report data

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