Tebupirimfos_CONF192_water

Title:	Tebupirimfos_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392877
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_CONF192_water
S	1.443404	0.601517	1.842214
P	1.759630	-0.014523	0.052756
O	3.048020	0.503423	-0.708375
O	0.609277	0.384955	-1.028526
O	1.836691	-1.585647	-0.169463
N	-2.656329	-1.149958	-0.864298
N	-2.740589	0.941323	0.205406
C	-4.758739	-0.410482	0.156920
C	-4.847077	-0.588571	1.678525
C	-5.334383	-1.649010	-0.524392
C	-5.579203	0.813538	-0.261991
C	-3.300924	-0.198349	-0.200667
C	3.477879	1.896656	-0.659317
C	-0.716081	0.182754	-0.732617
C	-1.369366	-0.965200	-1.127062
C	-1.460140	1.133821	-0.056476
C	4.663915	1.998875	0.272032
C	3.795723	2.308890	-2.077665
C	2.418511	-2.470891	0.812027
C	3.918443	-2.328702	0.899914
H	-5.883033	-0.760242	1.976461
H	-4.490749	0.294691	2.209237
H	-4.258344	-1.444659	2.013983
H	-6.384738	-1.756932	-0.248597
H	-5.285909	-1.577773	-1.611809
H	-4.820519	-2.562395	-0.225641
H	-5.507905	0.994029	-1.336265
H	-5.258184	1.717305	0.254042
H	-6.631733	0.652325	-0.023382
H	2.657458	2.510067	-0.276109
H	-0.851725	-1.746694	-1.672953
H	-1.014028	2.067424	0.268109
H	4.402985	1.693188	1.285167
H	5.494262	1.383757	-0.077807
H	5.005297	3.033320	0.313743
H	4.605157	1.705887	-2.492335
H	4.113722	3.351065	-2.090894
H	2.923698	2.216455	-2.725205
H	1.948058	-2.290218	1.780559
H	2.138367	-3.469205	0.482862
H	4.393121	-2.464761	-0.071799
H	4.218615	-1.360950	1.304550
H	4.303739	-3.095971	1.571517

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	1.918766
P2	O4	1.628516
P2	O5	1.588632
P2	O3	1.583521
O3	C13	1.458864
O4	C14	1.372961
O5	C19	1.444124
N6	C15	1.326444
N6	C12	1.327203
N7	C12	1.333313
N7	C16	1.321055
C8	C12	1.515946
C8	C11	1.531951
C8	C9	1.534536
C8	C10	1.526271
C9	H21	1.091532
C9	H23	1.091799
C9	H22	1.090310
C10	H24	1.091309
C10	H25	1.090825
C10	H26	1.089762
C11	H29	1.091212
C11	H27	1.091662
C11	H28	1.089100
C13	H30	1.093715
C13	C18	1.510852
C13	C17	1.511470
C14	C16	1.383950
C14	C15	1.378465
C15	H31	1.084750
C16	H32	1.084429
C17	H35	1.090118
C17	H33	1.089941
C17	H34	1.090978
C18	H37	1.089691
C18	H36	1.091214
C18	H38	1.090083
C19	H39	1.091798
C19	C20	1.509218
C19	H40	1.087870
C20	H42	1.091044
C20	H43	1.090048
C20	H41	1.089980

Solvation input


CPCM Dielectric	-0.02166533Eh
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	-1584.18626968	Eh
Nuclear Repulsion	1997.60170618	Eh
Electronic Energy	-3581.78797587	Eh
One Electron Energy	-6144.51408250	Eh
Two Electron Energy	2562.72610663	Eh
Potential Energy	-3163.10966235	Eh
Kinetic Energy	1578.92339267	Eh
Virial Ratio	2.00333321
Dispersion correction	-0.020715575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46474	7.04400	1.57925
y	-0.90349	0.82210	-0.08139
z	0.45649	-0.96202	-0.50553
μ [Debye]			4.21986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18626968	Eh
Final Single Point Energy	-1584.20698526
CPCM Dielectric	-0.02166533	Eh
Nuclear Repulsion	1997.60170618	Eh
Dispersion correction	-0.020715575	Eh

Report data

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