Tebupirimfos_CONF430_water

Title:	Tebupirimfos_CONF430_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392798
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_CONF430_water
S	1.640443	0.197174	2.364294
P	1.824408	-0.469344	0.578911
O	1.845220	0.603635	-0.593727
O	0.627485	-1.436060	0.034920
O	3.075669	-1.424613	0.406242
N	-2.765038	-0.614862	0.978247
N	-2.374326	0.147756	-1.210417
C	-4.553201	0.563182	-0.223464
C	-5.273755	-0.055340	-1.426299
C	-4.451544	2.080989	-0.415424
C	-5.363583	0.277397	1.037237
C	-3.149935	-0.007773	-0.137370
C	2.383121	1.948958	-0.462048
C	-0.654729	-0.943330	-0.024647
C	-1.523626	-1.078972	1.038225
C	-1.137478	-0.313362	-1.158762
C	3.894878	1.907706	-0.465497
C	1.807379	2.740837	-1.612543
C	3.421991	-2.077974	-0.843280
C	4.922232	-2.143235	-0.945883
H	-5.354101	-1.139554	-1.326826
H	-4.762913	0.161663	-2.363562
H	-6.286141	0.346232	-1.498040
H	-3.937753	2.555247	0.422893
H	-3.919140	2.340672	-1.329889
H	-5.451603	2.513887	-0.478487
H	-6.362634	0.701618	0.923497
H	-4.917472	0.724074	1.925296
H	-5.480287	-0.791003	1.218606
H	2.023903	2.357955	0.485944
H	-1.218865	-1.582938	1.948435
H	-0.518133	-0.192987	-2.040804
H	4.283419	2.923678	-0.387074
H	4.290424	1.343683	0.380111
H	4.277004	1.470288	-1.389357
H	2.124623	3.780195	-1.532034
H	0.717205	2.721229	-1.601072
H	2.154080	2.356272	-2.572787
H	2.982199	-3.075281	-0.826162
H	3.002396	-1.533668	-1.690333
H	5.362953	-1.147438	-0.993664
H	5.360127	-2.682058	-0.105945
H	5.191613	-2.674177	-1.858954

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	1.914597
P2	O4	1.631898
P2	O3	1.589590
P2	O5	1.583669
O3	C13	1.454844
O4	C14	1.374920
O5	C19	1.451938
N6	C15	1.326687
N6	C12	1.327141
N7	C12	1.333112
N7	C16	1.321019
C8	C11	1.525700
C8	C10	1.533271
C8	C12	1.517418
C8	C9	1.532508
C9	H21	1.091728
C9	H22	1.089271
C9	H23	1.091482
C10	H25	1.089557
C10	H26	1.091557
C10	H24	1.091640
C11	H28	1.089580
C11	H27	1.091331
C11	H29	1.089951
C13	C17	1.512324
C13	H30	1.093163
C13	C18	1.510692
C14	C15	1.379521
C14	C16	1.384241
C15	H31	1.084132
C16	H32	1.084471
C17	H33	1.090556
C17	H34	1.090702
C17	H35	1.091271
C18	H36	1.089674
C18	H37	1.090411
C18	H38	1.090945
C19	H39	1.090106
C19	C20	1.505161
C19	H40	1.090792
C20	H41	1.090014
C20	H43	1.090029
C20	H42	1.089761

Solvation input


CPCM Dielectric	-0.02448137Eh
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	-1584.18725241	Eh
Nuclear Repulsion	2007.74197990	Eh
Electronic Energy	-3591.92923230	Eh
One Electron Energy	-6164.42276877	Eh
Two Electron Energy	2572.49353647	Eh
Potential Energy	-3163.09045874	Eh
Kinetic Energy	1578.90320633	Eh
Virial Ratio	2.00334666
Dispersion correction	-0.021396299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86957	9.25008	1.38052
y	11.43706	-11.25538	0.18168
z	-14.72843	12.49337	-2.23506
μ [Debye]			6.69335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18725241	Eh
Final Single Point Energy	-1584.20864871
CPCM Dielectric	-0.02448137	Eh
Nuclear Repulsion	2007.7419799	Eh
Dispersion correction	-0.021396299	Eh

Report data

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