Tebupirimfos_CONF59_octanol

Title:	Tebupirimfos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392944
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_CONF59_octanol
S	1.722962	0.471756	1.893533
P	1.940822	-0.041920	0.059666
O	3.086615	0.675405	-0.767422
O	0.665711	0.218706	-0.910386
O	2.194919	-1.575623	-0.265393
N	-2.422913	-1.073963	0.487102
N	-2.876592	0.713440	-0.960343
C	-4.737732	-0.401694	0.184221
C	-5.139961	-1.873524	0.048265
C	-5.599929	0.440857	-0.751852
C	-4.963709	0.056479	1.631167
C	-3.261083	-0.244098	-0.126638
C	3.537593	2.037118	-0.530441
C	-0.644363	0.035205	-0.590044
C	-1.127652	-0.949031	0.258602
C	-1.581249	0.859296	-1.185267
C	4.869319	2.163296	-1.233721
C	2.510595	3.030669	-1.029057
C	3.223486	-2.330861	0.413400
C	2.606385	-3.302432	1.385886
H	-6.201989	-1.991432	0.271874
H	-4.584154	-2.513526	0.732760
H	-4.974796	-2.242142	-0.966326
H	-5.390539	1.506700	-0.661963
H	-5.460829	0.161919	-1.797623
H	-6.653757	0.290766	-0.509718
H	-6.017150	-0.046790	1.899477
H	-4.689262	1.104733	1.766667
H	-4.381066	-0.536939	2.337189
H	3.678331	2.160036	0.546925
H	-0.471978	-1.656762	0.754610
H	-1.272231	1.646261	-1.866282
H	5.584848	1.425212	-0.870059
H	4.765114	2.044951	-2.313529
H	5.287874	3.151607	-1.043595
H	2.293835	2.883012	-2.088112
H	2.897089	4.042530	-0.903348
H	1.575944	2.972152	-0.469665
H	3.774346	-2.850219	-0.370080
H	3.924779	-1.663892	0.920386
H	2.094708	-2.785466	2.197637
H	1.897161	-3.966795	0.891234
H	3.392276	-3.919477	1.823006

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	1.916871
P2	O4	1.623217
P2	O3	1.584762
P2	O5	1.588230
O3	C13	1.453893
O4	C14	1.361097
O5	C19	1.445370
N6	C12	1.329617
N6	C15	1.321182
N7	C16	1.322792
N7	C12	1.326566
C8	C12	1.517222
C8	C9	1.531847
C8	C11	1.534484
C8	C10	1.526273
C9	H21	1.091699
C9	H23	1.092041
C9	H22	1.089522
C10	H24	1.089929
C10	H25	1.091234
C10	H26	1.091655
C11	H27	1.091967
C11	H28	1.092025
C11	H29	1.090910
C13	H30	1.093450
C13	C18	1.513435
C13	C17	1.511297
C14	C16	1.382451
C14	C15	1.386538
C15	H31	1.084811
C16	H32	1.085628
C17	H34	1.091261
C17	H35	1.089998
C17	H33	1.090413
C18	H37	1.090433
C18	H36	1.091048
C18	H38	1.090833
C19	H40	1.092563
C19	H39	1.089505
C19	C20	1.506815
C20	H43	1.090616
C20	H41	1.089957
C20	H42	1.090439

Solvation input


CPCM Dielectric	-0.01931442Eh
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	-1584.19602305	Eh
Nuclear Repulsion	1989.27786026	Eh
Electronic Energy	-3573.47388331	Eh
One Electron Energy	-6127.65820994	Eh
Two Electron Energy	2554.18432663	Eh
Potential Energy	-3163.11040129	Eh
Kinetic Energy	1578.91437824	Eh
Virial Ratio	2.00334511
Dispersion correction	-0.020554415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.32939	12.11020	1.78082
y	-0.15957	0.17430	0.01472
z	-0.31764	-0.26844	-0.58607
μ [Debye]			4.76546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19602305	Eh
Final Single Point Energy	-1584.21657746
CPCM Dielectric	-0.01931442	Eh
Nuclear Repulsion	1989.27786026	Eh
Dispersion correction	-0.020554415	Eh

Report data

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