Tebupirimfos_CONF54_octanol

Title:	Tebupirimfos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392949
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_CONF54_octanol
S	1.723238	0.357312	1.889662
P	1.932534	-0.067938	0.032105
O	3.079871	0.679415	-0.766326
O	0.653156	0.251039	-0.916102
O	2.173905	-1.587620	-0.364311
N	-2.427673	-1.125567	0.422040
N	-2.874454	0.831986	-0.788954
C	-4.748502	-0.362633	0.187482
C	-5.271107	0.912027	0.858483
C	-5.052964	-1.563215	1.078319
C	-5.448855	-0.545610	-1.164835
C	-3.259432	-0.216923	-0.063468
C	3.557354	2.015833	-0.449801
C	-0.652305	0.064230	-0.573877
C	-1.132266	-0.998048	0.168739
C	-1.587625	0.977725	-1.035395
C	4.893412	2.156916	-1.141582
C	2.549275	3.054687	-0.890459
C	3.196984	-2.377560	0.283230
C	2.575356	-3.367363	1.234353
H	-6.345147	0.827842	1.035770
H	-5.104798	1.793183	0.238805
H	-4.790624	1.084552	1.823858
H	-4.718499	-2.501137	0.633992
H	-4.585675	-1.475391	2.060105
H	-6.131085	-1.637859	1.233074
H	-5.276026	0.303352	-1.826895
H	-6.526882	-0.641293	-1.020348
H	-5.103485	-1.446655	-1.676192
H	3.698016	2.073275	0.633006
H	-0.480036	-1.771362	0.560308
H	-1.276931	1.835156	-1.624691
H	4.790961	2.105368	-2.226787
H	5.331196	3.123307	-0.891433
H	5.592633	1.384040	-0.820941
H	2.332174	2.973157	-1.956547
H	2.952500	4.050750	-0.704757
H	1.612672	2.978582	-0.336434
H	3.732143	-2.882059	-0.520509
H	3.913410	-1.735561	0.801193
H	1.856223	-4.011589	0.727513
H	3.357586	-4.003037	1.650940
H	2.074040	-2.865661	2.061987

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	1.917071
P2	O4	1.624085
P2	O3	1.585059
P2	O5	1.588974
O3	C13	1.454026
O4	C14	1.362440
O5	C19	1.445685
N6	C15	1.326085
N6	C12	1.324075
N7	C12	1.332197
N7	C16	1.318295
C8	C12	1.517082
C8	C9	1.532357
C8	C11	1.533863
C8	C10	1.525675
C9	H22	1.089998
C9	H21	1.091824
C9	H23	1.092052
C10	H24	1.090409
C10	H26	1.091726
C10	H25	1.090860
C11	H29	1.092084
C11	H28	1.091867
C11	H27	1.090381
C13	H30	1.093415
C13	C18	1.513149
C13	C17	1.511131
C14	C16	1.386469
C14	C15	1.382127
C15	H31	1.084779
C16	H32	1.085812
C17	H35	1.090439
C17	H33	1.091249
C17	H34	1.090019
C18	H36	1.091020
C18	H37	1.090512
C18	H38	1.090853
C19	H40	1.092572
C19	H39	1.089454
C19	C20	1.506906
C20	H42	1.090647
C20	H43	1.089954
C20	H41	1.090443

Solvation input


CPCM Dielectric	-0.01934843Eh
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	-1584.19621169	Eh
Nuclear Repulsion	1989.93028584	Eh
Electronic Energy	-3574.12649754	Eh
One Electron Energy	-6128.96964816	Eh
Two Electron Energy	2554.84315063	Eh
Potential Energy	-3163.10946021	Eh
Kinetic Energy	1578.91324851	Eh
Virial Ratio	2.00334595
Dispersion correction	-0.020587594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34885	12.11072	1.76187
y	0.19436	-0.12932	0.06504
z	-0.60451	-0.05014	-0.65465
μ [Debye]			4.78031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19621169	Eh
Final Single Point Energy	-1584.21679929
CPCM Dielectric	-0.01934843	Eh
Nuclear Repulsion	1989.93028584	Eh
Dispersion correction	-0.020587594	Eh

Report data

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