Tebupirimfos_CONF399_water

Title:	Tebupirimfos_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392809
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_CONF399_water
S	2.111851	0.160912	2.341211
P	2.091047	-0.424547	0.516444
O	1.975516	0.689928	-0.611261
O	0.864884	-1.423531	0.106559
O	3.330700	-1.333689	0.138993
N	-2.432980	-0.329714	1.110949
N	-2.211269	-0.085290	-1.216719
C	-4.302241	0.589891	-0.185688
C	-4.217526	2.002467	-0.776187
C	-4.991755	0.659361	1.173956
C	-5.131393	-0.302807	-1.116238
C	-2.898593	0.026468	-0.079559
C	1.969434	2.127823	-0.376695
C	-0.414024	-0.930219	0.051995
C	-1.197770	-0.809435	1.180584
C	-0.977746	-0.551715	-1.153631
C	2.720894	2.759340	-1.525212
C	0.539296	2.605827	-0.266902
C	3.539463	-1.901978	-1.181418
C	3.231662	-3.377261	-1.183790
H	-3.773385	2.000203	-1.771117
H	-3.623442	2.663592	-0.141941
H	-5.217869	2.430906	-0.859359
H	-4.454341	1.294259	1.878124
H	-5.991062	1.079953	1.048592
H	-5.106151	-0.325043	1.628398
H	-4.708242	-0.353235	-2.118939
H	-6.144364	0.094184	-1.203287
H	-5.206850	-1.320886	-0.728805
H	2.497257	2.322257	0.559514
H	-0.828934	-1.105090	2.156034
H	-0.419840	-0.633886	-2.080360
H	3.748364	2.398801	-1.576419
H	2.231969	2.561365	-2.480087
H	2.754244	3.839545	-1.383595
H	0.531016	3.678559	-0.072208
H	0.011700	2.116669	0.553319
H	-0.011363	2.428626	-1.191727
H	2.945920	-1.372296	-1.927905
H	4.589176	-1.721474	-1.407651
H	3.493706	-3.786959	-2.160087
H	3.815335	-3.909241	-0.432245
H	2.174254	-3.576258	-1.012882

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	1.916499
P2	O5	1.582955
P2	O4	1.633845
P2	O3	1.589692
O3	C13	1.456915
O4	C14	1.371838
O5	C19	1.452591
N6	C15	1.326923
N6	C12	1.327016
N7	C12	1.333431
N7	C16	1.320269
C8	C9	1.533374
C8	C12	1.516224
C8	C10	1.526069
C8	C11	1.533077
C9	H22	1.091920
C9	H21	1.089565
C9	H23	1.091404
C10	H24	1.089845
C10	H25	1.091434
C10	H26	1.090255
C11	H27	1.089499
C11	H29	1.091917
C11	H28	1.091462
C13	C18	1.511898
C13	H30	1.092195
C13	C17	1.510827
C14	C15	1.379333
C14	C16	1.383684
C15	H31	1.083953
C16	H32	1.084822
C17	H35	1.089959
C17	H33	1.090094
C17	H34	1.090884
C18	H38	1.090838
C18	H36	1.090288
C18	H37	1.091053
C19	H40	1.088880
C19	H39	1.090917
C19	C20	1.507052
C20	H43	1.089459
C20	H41	1.090722
C20	H42	1.090182

Solvation input


CPCM Dielectric	-0.02397395Eh
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	-1584.18573877	Eh
Nuclear Repulsion	2036.54063508	Eh
Electronic Energy	-3620.72637385	Eh
One Electron Energy	-6221.78874506	Eh
Two Electron Energy	2601.06237121	Eh
Potential Energy	-3163.08921101	Eh
Kinetic Energy	1578.90347224	Eh
Virial Ratio	2.00334553
Dispersion correction	-0.022666833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.76081	18.34768	0.58687
y	10.55532	-10.22560	0.32972
z	-14.58080	12.33120	-2.24960
μ [Debye]			5.96853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18573877	Eh
Final Single Point Energy	-1584.2084056
CPCM Dielectric	-0.02397395	Eh
Nuclear Repulsion	2036.54063508	Eh
Dispersion correction	-0.022666833	Eh

Report data

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