Tebupirimfos_CONF436_octanol

Title:	Tebupirimfos_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392975
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_CONF436_octanol
S	3.464981	-0.992869	1.592081
P	1.917487	-0.413474	0.625998
O	1.715332	1.133598	0.337580
O	0.563154	-0.715232	1.470816
O	1.665133	-1.060364	-0.808154
N	-2.506599	1.000548	0.645263
N	-2.594677	-1.180691	-0.220202
C	-4.503874	0.325946	-0.555549
C	-4.391830	1.485050	-1.553131
C	-5.409442	0.746200	0.608061
C	-5.113292	-0.883169	-1.258349
C	-3.119581	0.019364	-0.015000
C	2.608979	1.891201	-0.527339
C	-0.675419	-0.452627	0.941281
C	-1.296759	0.772496	1.121147
C	-1.378763	-1.418894	0.251490
C	1.735322	2.719724	-1.440687
C	3.529997	2.721759	0.336861
C	2.293133	-2.277644	-1.263013
C	3.504487	-1.967983	-2.103916
H	-3.752086	1.226418	-2.399433
H	-3.986015	2.383201	-1.086879
H	-5.377970	1.733312	-1.950593
H	-5.031156	1.634190	1.114639
H	-6.410819	0.975365	0.238313
H	-5.505757	-0.049274	1.350024
H	-5.224201	-1.736270	-0.587908
H	-4.517001	-1.207369	-2.111926
H	-6.106754	-0.625318	-1.630266
H	3.202793	1.196957	-1.129646
H	-0.810014	1.574173	1.666848
H	-0.959694	-2.406464	0.086010
H	1.086899	2.090250	-2.050949
H	1.112280	3.412895	-0.872657
H	2.360333	3.305833	-2.114850
H	4.144643	2.093658	0.981912
H	2.968400	3.418759	0.960957
H	4.200709	3.302803	-0.296868
H	2.555692	-2.908524	-0.412227
H	1.531975	-2.798556	-1.842780
H	3.923323	-2.899818	-2.486215
H	3.248822	-1.342118	-2.959513
H	4.279356	-1.468695	-1.521707

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	1.914093
P2	O4	1.624498
P2	O3	1.586658
P2	O5	1.593406
O3	C13	1.456246
O4	C14	1.372382
O5	C19	1.443278
N6	C15	1.319919
N6	C12	1.332072
N7	C12	1.325807
N7	C16	1.325776
C8	C10	1.533185
C8	C9	1.533377
C8	C12	1.517384
C8	C11	1.525542
C9	H22	1.090299
C9	H21	1.091966
C9	H23	1.091825
C10	H24	1.090068
C10	H25	1.091781
C10	H26	1.092046
C11	H28	1.090533
C11	H29	1.091685
C11	H27	1.090676
C13	C18	1.511603
C13	C17	1.511268
C13	H30	1.094241
C14	C16	1.379919
C14	C15	1.385403
C15	H31	1.085079
C16	H32	1.085494
C17	H35	1.090256
C17	H34	1.091479
C17	H33	1.090463
C18	H36	1.090134
C18	H37	1.091190
C18	H38	1.090449
C19	H39	1.091230
C19	C20	1.506780
C19	H40	1.089422
C20	H43	1.090265
C20	H41	1.090822
C20	H42	1.090467

Solvation input


CPCM Dielectric	-0.02059781Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19594361	Eh
Nuclear Repulsion	2012.86205929	Eh
Electronic Energy	-3597.05800289	Eh
One Electron Energy	-6174.44691687	Eh
Two Electron Energy	2577.38891398	Eh
Potential Energy	-3163.10590073	Eh
Kinetic Energy	1578.90995713	Eh
Virial Ratio	2.00334787
Dispersion correction	-0.021356104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18556	14.58443	0.39887
y	10.76348	-10.45160	0.31188
z	-18.96177	17.15177	-1.81000
μ [Debye]			4.77728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19594361	Eh
Final Single Point Energy	-1584.21729971
CPCM Dielectric	-0.02059781	Eh
Nuclear Repulsion	2012.86205929	Eh
Dispersion correction	-0.021356104	Eh

Report data

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