Tebupirimfos_CONF104_water

Title:	Tebupirimfos_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392919
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_CONF104_water
S	3.508162	-0.416309	1.604553
P	2.038505	0.110743	0.496571
O	2.098641	1.550226	-0.171886
O	0.661345	0.237888	1.348965
O	1.668713	-0.828180	-0.737746
N	-2.767209	-0.785191	1.093266
N	-2.310255	0.641310	-0.713687
C	-4.554367	-0.322338	-0.485633
C	-4.710602	-1.778605	-0.942630
C	-4.896295	0.602675	-1.650751
C	-5.518451	-0.041009	0.672107
C	-3.126899	-0.131517	-0.012245
C	3.324522	2.133601	-0.700769
C	-0.605626	0.131199	0.834008
C	-1.521539	-0.659098	1.509084
C	-1.056998	0.779880	-0.297674
C	3.784427	1.395358	-1.939279
C	3.010311	3.586843	-0.968551
C	1.889199	-2.256537	-0.732425
C	0.874402	-2.997436	0.101502
H	-4.030278	-2.011586	-1.764053
H	-5.728871	-1.953762	-1.294925
H	-4.513408	-2.480173	-0.131725
H	-4.794020	1.654948	-1.382532
H	-4.271785	0.416705	-2.524119
H	-5.933605	0.439213	-1.947840
H	-6.549282	-0.156848	0.332869
H	-5.405811	0.978944	1.044979
H	-5.366066	-0.723569	1.507177
H	4.085664	2.059383	0.080302
H	-1.232103	-1.192963	2.408358
H	-0.417690	1.428119	-0.885871
H	4.651315	1.907168	-2.357410
H	4.089491	0.371229	-1.722406
H	3.005411	1.375808	-2.702410
H	2.677682	4.098408	-0.065458
H	2.240862	3.692523	-1.734869
H	3.908990	4.090084	-1.323755
H	1.821524	-2.548933	-1.778411
H	2.905696	-2.458881	-0.390590
H	-0.144497	-2.789792	-0.225031
H	1.047561	-4.068243	-0.010201
H	0.960437	-2.761427	1.162920

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	1.914497
P2	O4	1.624596
P2	O5	1.594321
P2	O3	1.588258
O3	C13	1.456993
O4	C14	1.371779
O5	C19	1.445284
N6	C12	1.333725
N6	C15	1.319279
N7	C12	1.325213
N7	C16	1.327751
C8	C12	1.515973
C8	C9	1.534265
C8	C11	1.532634
C8	C10	1.526455
C9	H22	1.091633
C9	H21	1.091722
C9	H23	1.090252
C10	H24	1.090725
C10	H26	1.091327
C10	H25	1.089665
C11	H28	1.091799
C11	H27	1.091382
C11	H29	1.089243
C13	C18	1.510744
C13	H30	1.093123
C13	C17	1.513414
C14	C16	1.380300
C14	C15	1.385350
C15	H31	1.085117
C16	H32	1.083930
C17	H34	1.090384
C17	H33	1.090082
C17	H35	1.090696
C18	H36	1.089916
C18	H37	1.091084
C18	H38	1.089516
C19	C20	1.508038
C19	H39	1.088192
C19	H40	1.091357
C20	H41	1.089906
C20	H43	1.090738
C20	H42	1.090454

Solvation input


CPCM Dielectric	-0.02237036Eh
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	-1584.18467951	Eh
Nuclear Repulsion	2016.09071398	Eh
Electronic Energy	-3600.27539349	Eh
One Electron Energy	-6180.93929772	Eh
Two Electron Energy	2580.66390423	Eh
Potential Energy	-3163.08297816	Eh
Kinetic Energy	1578.89829865	Eh
Virial Ratio	2.00334815
Dispersion correction	-0.021893121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87833	18.25580	0.37747
y	-1.19543	0.99272	-0.20271
z	-15.73134	14.30224	-1.42910
μ [Debye]			3.79222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18467951	Eh
Final Single Point Energy	-1584.20657263
CPCM Dielectric	-0.02237036	Eh
Nuclear Repulsion	2016.09071398	Eh
Dispersion correction	-0.021893121	Eh

Report data

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