Tebupirimfos_CONF15_water

Title:	Tebupirimfos_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392893
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_CONF15_water
S	1.701923	0.033280	1.957696
P	1.834814	-0.132470	0.052425
O	3.026403	0.613330	-0.678646
O	0.578800	0.455916	-0.795858
O	1.902427	-1.597388	-0.560813
N	-2.961836	0.967339	-0.829751
N	-2.544530	-1.012966	0.353043
C	-4.852604	-0.240223	0.126916
C	-5.184687	0.639864	1.340720
C	-5.225345	-1.687954	0.440986
C	-5.668139	0.230327	-1.078828
C	-3.367588	-0.099380	-0.143094
C	3.673921	1.810141	-0.160577
C	-0.738782	0.220492	-0.530126
C	-1.665030	1.127815	-1.017185
C	-1.240998	-0.865916	0.162497
C	5.013261	1.896172	-0.854406
C	2.801793	3.022158	-0.402274
C	2.592756	-2.682930	0.093097
C	4.092435	-2.519440	0.063319
H	-4.625415	0.329025	2.224977
H	-6.247891	0.566753	1.577509
H	-4.958317	1.689961	1.150290
H	-6.301760	-1.758749	0.604945
H	-4.973878	-2.357924	-0.382912
H	-4.730342	-2.058120	1.337278
H	-6.732063	0.099557	-0.874901
H	-5.430106	-0.347968	-1.973538
H	-5.501503	1.282245	-1.304170
H	3.826077	1.669999	0.912645
H	-1.340434	1.998381	-1.577834
H	-0.605289	-1.642858	0.570545
H	5.564147	2.752779	-0.467248
H	5.614117	1.004642	-0.674514
H	4.897499	2.029572	-1.930995
H	3.325525	3.915629	-0.062837
H	1.862463	2.967705	0.149109
H	2.578233	3.144551	-1.462759
H	2.226255	-2.775957	1.117010
H	2.286032	-3.570888	-0.455584
H	4.550523	-3.425814	0.458881
H	4.460613	-2.374511	-0.952057
H	4.429116	-1.686573	0.681321

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	1.917079
P2	O4	1.625839
P2	O3	1.584477
P2	O5	1.589534
O3	C13	1.456033
O4	C14	1.364573
O5	C19	1.443106
N6	C15	1.320072
N6	C12	1.331924
N7	C12	1.325977
N7	C16	1.325567
C8	C12	1.515920
C8	C10	1.527580
C8	C9	1.535628
C8	C11	1.529815
C9	H23	1.090968
C9	H22	1.091704
C9	H21	1.091474
C10	H26	1.088756
C10	H24	1.091130
C10	H25	1.091285
C11	H27	1.091156
C11	H29	1.088613
C11	H28	1.091600
C13	C18	1.512617
C13	H30	1.092976
C13	C17	1.510838
C14	C15	1.385062
C14	C16	1.382834
C15	H31	1.085161
C16	H32	1.083636
C17	H33	1.089561
C17	H34	1.090053
C17	H35	1.090981
C18	H36	1.089864
C18	H37	1.090564
C18	H38	1.090682
C19	H39	1.091501
C19	H40	1.087934
C19	C20	1.508858
C20	H42	1.089747
C20	H43	1.090389
C20	H41	1.089875

Solvation input


CPCM Dielectric	-0.02197920Eh
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	-1584.18532345	Eh
Nuclear Repulsion	1990.47338202	Eh
Electronic Energy	-3574.65870547	Eh
One Electron Energy	-6130.12574079	Eh
Two Electron Energy	2555.46703532	Eh
Potential Energy	-3163.10971168	Eh
Kinetic Energy	1578.92438823	Eh
Virial Ratio	2.00333197
Dispersion correction	-0.020688007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05009	8.83121	1.78112
y	1.49960	-1.53102	-0.03142
z	-1.40630	0.88880	-0.51750
μ [Debye]			4.71514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18532345	Eh
Final Single Point Energy	-1584.20601146
CPCM Dielectric	-0.0219792	Eh
Nuclear Repulsion	1990.47338202	Eh
Dispersion correction	-0.020688007	Eh

Report data

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