Tebupirimfos_CONF55_water

Title:	Tebupirimfos_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392768
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_CONF55_water
S	1.537876	0.763346	1.831231
P	1.804842	-0.083071	0.130750
O	3.001719	0.410502	-0.780256
O	0.578505	0.073353	-0.924806
O	1.995995	-1.660650	0.115576
N	-2.565876	-0.966350	0.562022
N	-2.953704	0.659125	-1.085351
C	-4.858357	-0.307465	0.126543
C	-5.107233	0.087382	1.586847
C	-5.292338	-1.761618	-0.092027
C	-5.683257	0.597826	-0.783171
C	-3.374498	-0.192146	-0.158190
C	3.358032	1.818902	-0.915483
C	-0.745930	-0.033377	-0.608968
C	-1.265190	-0.898090	0.341376
C	-1.649897	0.743212	-1.305434
C	4.620102	2.062764	-0.120753
C	3.512037	2.095885	-2.392442
C	2.752734	-2.355056	1.131649
C	4.235197	-2.094838	1.028416
H	-6.172202	0.021975	1.816818
H	-4.787573	1.113258	1.780607
H	-4.577103	-0.567183	2.278287
H	-5.111589	-2.080063	-1.120641
H	-4.765524	-2.447145	0.571080
H	-6.360974	-1.865047	0.104128
H	-5.436595	1.651384	-0.650948
H	-6.741933	0.476301	-0.547893
H	-5.551106	0.351921	-1.837129
H	2.547159	2.432078	-0.512980
H	-0.636037	-1.556054	0.930087
H	-1.312143	1.436326	-2.068807
H	5.438615	1.437277	-0.480070
H	4.922495	3.105020	-0.222120
H	4.465713	1.861959	0.939525
H	4.303336	1.486115	-2.830935
H	3.774737	3.143216	-2.540114
H	2.583810	1.905146	-2.931357
H	2.368929	-2.078001	2.115164
H	2.528920	-3.407011	0.967376
H	4.752365	-2.742184	1.736839
H	4.613839	-2.320252	0.031746
H	4.494168	-1.065356	1.277916

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	1.918158
P2	O4	1.625598
P2	O5	1.589190
P2	O3	1.583054
O3	C13	1.459053
O4	C14	1.365750
O5	C19	1.444735
N6	C15	1.321033
N6	C12	1.331152
N7	C16	1.324923
N7	C12	1.327161
C8	C12	1.515325
C8	C10	1.533191
C8	C9	1.533079
C8	C11	1.525645
C9	H22	1.091855
C9	H21	1.091478
C9	H23	1.089763
C10	H24	1.091844
C10	H26	1.091402
C10	H25	1.089583
C11	H27	1.090096
C11	H29	1.090303
C11	H28	1.091292
C13	H30	1.093393
C13	C18	1.510578
C13	C17	1.511253
C14	C16	1.380330
C14	C15	1.385826
C15	H31	1.084127
C16	H32	1.084999
C17	H34	1.089961
C17	H35	1.090114
C17	H33	1.091012
C18	H37	1.089826
C18	H36	1.090986
C18	H38	1.090145
C19	C20	1.508664
C19	H39	1.091498
C19	H40	1.087974
C20	H43	1.090481
C20	H41	1.090130
C20	H42	1.089740

Solvation input


CPCM Dielectric	-0.02223423Eh
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	-1584.18564614	Eh
Nuclear Repulsion	1989.00668123	Eh
Electronic Energy	-3573.19232737	Eh
One Electron Energy	-6127.17211025	Eh
Two Electron Energy	2553.97978288	Eh
Potential Energy	-3163.11266592	Eh
Kinetic Energy	1578.92701978	Eh
Virial Ratio	2.00333051
Dispersion correction	-0.020702300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86677	7.57550	1.70873
y	0.55426	-0.71273	-0.15848
z	-1.50011	0.94993	-0.55018
μ [Debye]			4.58057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18564614	Eh
Final Single Point Energy	-1584.20634844
CPCM Dielectric	-0.02223423	Eh
Nuclear Repulsion	1989.00668123	Eh
Dispersion correction	-0.020702300	Eh

Report data

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