Tebupirimfos_CONF99_water

Title:	Tebupirimfos_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392743
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_CONF99_water
S	1.714981	-0.113230	1.948262
P	1.780966	-0.030281	0.032372
O	3.034217	0.669132	-0.640718
O	0.585528	0.807865	-0.684628
O	1.665862	-1.408528	-0.752391
N	-2.719368	-0.527328	-1.234589
N	-2.700851	0.629650	0.810965
C	-4.774442	-0.416700	0.095002
C	-5.541671	0.845940	0.498235
C	-4.848359	-1.445309	1.230641
C	-5.420248	-1.008304	-1.154811
C	-3.313279	-0.081955	-0.134276
C	3.823743	1.713836	-0.001637
C	-0.730307	0.481080	-0.471665
C	-1.432592	-0.255380	-1.401244
C	-1.421533	0.916666	0.644850
C	5.161724	1.718168	-0.702876
C	3.100382	3.038657	-0.090848
C	2.215845	-2.637473	-0.226494
C	3.724032	-2.641257	-0.216276
H	-6.597300	0.606860	0.638015
H	-5.476243	1.615176	-0.273888
H	-5.171961	1.271056	1.430190
H	-4.297691	-2.354456	0.981136
H	-4.443010	-1.049831	2.162359
H	-5.887486	-1.726003	1.412852
H	-5.379563	-0.319616	-1.999566
H	-6.471814	-1.217362	-0.951409
H	-4.953080	-1.943891	-1.459558
H	3.961328	1.435421	1.046282
H	-0.952490	-0.620719	-2.302326
H	-0.935485	1.514808	1.407042
H	5.061096	1.978247	-1.757411
H	5.810703	2.458264	-0.235349
H	5.654379	0.748773	-0.626252
H	2.889216	3.306250	-1.126802
H	3.727274	3.820854	0.337812
H	2.163135	3.032167	0.467004
H	1.813950	-2.807708	0.773720
H	1.827088	-3.413431	-0.882793
H	4.068092	-3.631645	0.082815
H	4.134369	-2.428361	-1.202918
H	4.133956	-1.925393	0.497001

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	1.918820
P2	O4	1.626545
P2	O3	1.585202
P2	O5	1.590178
O3	C13	1.457114
O4	C14	1.372430
O5	C19	1.445460
N6	C12	1.327319
N6	C15	1.325716
N7	C16	1.321600
N7	C12	1.332265
C8	C10	1.534007
C8	C11	1.526137
C8	C12	1.516450
C8	C9	1.531502
C9	H21	1.091353
C9	H22	1.091869
C9	H23	1.089013
C10	H25	1.090325
C10	H26	1.091684
C10	H24	1.091804
C11	H27	1.090668
C11	H29	1.089238
C11	H28	1.091269
C13	C18	1.512072
C13	H30	1.092968
C13	C17	1.510612
C14	C15	1.378294
C14	C16	1.383522
C15	H31	1.084398
C16	H32	1.083953
C17	H34	1.089724
C17	H35	1.090095
C17	H33	1.090785
C18	H37	1.090218
C18	H38	1.090721
C18	H36	1.090595
C19	C20	1.508226
C19	H40	1.088104
C19	H39	1.091296
C20	H42	1.089570
C20	H41	1.090276
C20	H43	1.090533

Solvation input


CPCM Dielectric	-0.02137180Eh
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	-1584.18628704	Eh
Nuclear Repulsion	1997.53035605	Eh
Electronic Energy	-3581.71664310	Eh
One Electron Energy	-6144.39112067	Eh
Two Electron Energy	2562.67447757	Eh
Potential Energy	-3163.11698889	Eh
Kinetic Energy	1578.93070185	Eh
Virial Ratio	2.00332857
Dispersion correction	-0.020667469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.57479	8.19184	1.61706
y	-1.45381	1.34826	-0.10555
z	-1.56982	1.01967	-0.55016
μ [Debye]			4.34988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18628704	Eh
Final Single Point Energy	-1584.20695451
CPCM Dielectric	-0.0213718	Eh
Nuclear Repulsion	1997.53035605	Eh
Dispersion correction	-0.020667469	Eh

Report data

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