Tebupirimfos_CONF160_water

Title:	Tebupirimfos_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392889
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_CONF160_water
S	1.704923	-0.812866	2.247012
P	2.066013	-0.260692	0.450903
O	2.375627	1.284542	0.314878
O	0.857792	-0.542316	-0.612577
O	3.263120	-0.948827	-0.331172
N	-2.287985	0.832294	0.580112
N	-2.685098	-0.834802	-1.020754
C	-4.591037	0.330754	-0.003275
C	-4.891411	1.812036	-0.257090
C	-4.990001	-0.030729	1.432313
C	-5.410186	-0.515287	-0.973807
C	-3.102923	0.090383	-0.165306
C	2.574369	1.967753	-0.964558
C	-0.466830	-0.299871	-0.402034
C	-0.983474	0.649977	0.465752
C	-1.381003	-1.032852	-1.133989
C	1.547634	3.072460	-1.047752
C	3.998876	2.469023	-1.005770
C	3.689103	-2.310506	-0.109292
C	2.728962	-3.322138	-0.682778
H	-4.590776	2.113963	-1.262367
H	-4.380910	2.458849	0.455671
H	-5.963208	1.995312	-0.162779
H	-4.463673	0.581156	2.164798
H	-6.060513	0.128582	1.573700
H	-4.778115	-1.078884	1.652431
H	-5.258392	-1.583611	-0.820627
H	-5.176149	-0.288878	-2.014509
H	-6.471337	-0.309206	-0.823954
H	2.414638	1.263519	-1.784538
H	-0.349929	1.283805	1.075354
H	-1.046708	-1.791274	-1.834097
H	0.531093	2.678969	-1.017255
H	1.669505	3.789467	-0.234576
H	1.667209	3.608581	-1.989230
H	4.713431	1.649134	-0.934216
H	4.194863	3.176793	-0.199267
H	4.174422	2.980526	-1.952201
H	4.659883	-2.374039	-0.596433
H	3.837027	-2.467715	0.960376
H	3.173237	-4.313602	-0.591898
H	1.779420	-3.338033	-0.147406
H	2.535114	-3.139089	-1.739343

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	1.913450
P2	O3	1.581806
P2	O5	1.586895
P2	O4	1.634044
O3	C13	1.463978
O4	C14	1.362986
O5	C19	1.443905
N6	C12	1.330490
N6	C15	1.322145
N7	C12	1.327530
N7	C16	1.323899
C8	C12	1.516086
C8	C9	1.532594
C8	C10	1.533217
C8	C11	1.526015
C9	H23	1.091436
C9	H22	1.089498
C9	H21	1.091844
C10	H26	1.091777
C10	H24	1.089935
C10	H25	1.091497
C11	H29	1.091314
C11	H28	1.090456
C11	H27	1.089872
C13	H30	1.092624
C13	C18	1.510692
C13	C17	1.510458
C14	C16	1.381569
C14	C15	1.386429
C15	H31	1.083850
C16	H32	1.084946
C17	H33	1.090468
C17	H35	1.090002
C17	H34	1.090966
C18	H38	1.090038
C18	H37	1.090778
C18	H36	1.089921
C19	H40	1.091231
C19	C20	1.508031
C19	H39	1.088006
C20	H41	1.090248
C20	H43	1.089685
C20	H42	1.090186

Solvation input


CPCM Dielectric	-0.02457807Eh
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	-1584.18587616	Eh
Nuclear Repulsion	2008.68629440	Eh
Electronic Energy	-3592.87217057	Eh
One Electron Energy	-6166.18404029	Eh
Two Electron Energy	2573.31186972	Eh
Potential Energy	-3163.09549245	Eh
Kinetic Energy	1578.90961628	Eh
Virial Ratio	2.00334171
Dispersion correction	-0.021442038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47286	15.80479	1.33193
y	6.56966	-6.50011	0.06955
z	-10.15094	8.09728	-2.05366
μ [Debye]			6.22423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18587616	Eh
Final Single Point Energy	-1584.2073182
CPCM Dielectric	-0.02457807	Eh
Nuclear Repulsion	2008.6862944	Eh
Dispersion correction	-0.021442038	Eh

Report data

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