Tebupirimfos_CONF451_water

Title:	Tebupirimfos_CONF451_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392784
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_CONF451_water
S	2.055837	0.586100	2.208750
P	1.998818	-0.418358	0.578663
O	1.922890	0.399372	-0.781919
O	0.738211	-1.445449	0.417391
O	3.203714	-1.433652	0.436053
N	-2.504328	-0.062372	1.224878
N	-2.330728	-0.315605	-1.105621
C	-4.364281	0.656309	-0.206810
C	-5.022402	1.029652	1.118220
C	-5.250147	-0.362172	-0.933314
C	-4.223560	1.917655	-1.067587
C	-2.985858	0.057097	-0.005661
C	1.934426	1.852293	-0.890032
C	-0.528653	-0.935648	0.280765
C	-1.282916	-0.559628	1.372112
C	-1.109578	-0.798412	-0.967492
C	2.710863	2.189034	-2.141382
C	0.511093	2.360698	-0.918275
C	3.382082	-2.324477	-0.694300
C	4.841692	-2.683134	-0.776496
H	-4.450120	1.777759	1.667032
H	-5.156420	0.164889	1.768354
H	-6.010092	1.450718	0.923216
H	-6.249004	0.052199	-1.080781
H	-4.850974	-0.622170	-1.913129
H	-5.355158	-1.282207	-0.355120
H	-5.200605	2.382445	-1.211321
H	-3.815290	1.692163	-2.052393
H	-3.572087	2.653909	-0.592335
H	2.452176	2.255005	-0.016826
H	-0.903133	-0.666642	2.381854
H	-0.578427	-1.096653	-1.865278
H	3.731588	1.809792	-2.092234
H	2.228612	1.783798	-3.032062
H	2.763263	3.271933	-2.252150
H	0.518114	3.448753	-0.987263
H	-0.033470	2.091842	-0.011722
H	-0.032332	1.973061	-1.781029
H	2.766598	-3.209780	-0.533280
H	3.053516	-1.839457	-1.614382
H	4.990671	-3.372072	-1.607690
H	5.459971	-1.803661	-0.954862
H	5.186028	-3.177438	0.131876

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	1.915560
P2	O3	1.589223
P2	O5	1.582066
P2	O4	1.634030
O3	C13	1.456984
O4	C14	1.372410
O5	C19	1.450201
N6	C15	1.326947
N6	C12	1.326789
N7	C16	1.320375
N7	C12	1.333422
C8	C12	1.516432
C8	C11	1.533536
C8	C9	1.525848
C8	C10	1.532929
C9	H21	1.090122
C9	H23	1.091263
C9	H22	1.090161
C10	H24	1.091405
C10	H26	1.091696
C10	H25	1.089484
C11	H29	1.091948
C11	H28	1.089667
C11	H27	1.091470
C13	C18	1.511671
C13	H30	1.092122
C13	C17	1.510671
C14	C15	1.378892
C14	C16	1.383638
C15	H31	1.084097
C16	H32	1.084937
C17	H35	1.089810
C17	H33	1.090009
C17	H34	1.090914
C18	H37	1.091179
C18	H36	1.090263
C18	H38	1.090833
C19	H39	1.090188
C19	C20	1.505275
C19	H40	1.090757
C20	H42	1.089750
C20	H41	1.089823
C20	H43	1.089974

Solvation input


CPCM Dielectric	-0.02394531Eh
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	-1584.18629858	Eh
Nuclear Repulsion	2027.01537240	Eh
Electronic Energy	-3611.20167098	Eh
One Electron Energy	-6202.76615623	Eh
Two Electron Energy	2591.56448524	Eh
Potential Energy	-3163.09914683	Eh
Kinetic Energy	1578.91284825	Eh
Virial Ratio	2.00333992
Dispersion correction	-0.022291401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29458	14.93040	0.63582
y	9.48685	-9.67803	-0.19118
z	-16.88482	14.62275	-2.26208
μ [Debye]			5.99229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18629858	Eh
Final Single Point Energy	-1584.20858998
CPCM Dielectric	-0.02394531	Eh
Nuclear Repulsion	2027.0153724	Eh
Dispersion correction	-0.022291401	Eh

Report data

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