Tebupirimfos_CONF116_octanol

Title:	Tebupirimfos_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393093
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_CONF116_octanol
S	1.674242	0.225424	1.952977
P	1.869418	-0.037499	0.064008
O	3.037791	0.732884	-0.678976
O	0.596798	0.410813	-0.842557
O	2.039761	-1.529043	-0.459550
N	-2.464998	-1.160104	0.318873
N	-2.945898	0.904519	-0.679657
C	-4.798357	-0.425933	0.167042
C	-5.564074	-0.203003	-1.141107
C	-5.258788	0.604010	1.206301
C	-5.093918	-1.830860	0.685173
C	-3.314304	-0.225778	-0.078871
C	3.597521	1.996615	-0.224009
C	-0.707681	0.162672	-0.532367
C	-1.171285	-0.978712	0.095643
C	-1.660177	1.100228	-0.900824
C	4.909059	2.159854	-0.956266
C	2.629433	3.130255	-0.483597
C	2.985057	-2.447905	0.125734
C	2.511269	-3.851338	-0.144182
H	-5.244641	-0.901457	-1.917396
H	-5.429931	0.808332	-1.523848
H	-6.632435	-0.358351	-0.978706
H	-5.083452	1.625766	0.867013
H	-6.328746	0.495178	1.395040
H	-4.741015	0.471546	2.158527
H	-6.169280	-1.944365	0.835167
H	-4.605279	-2.032615	1.638541
H	-4.777596	-2.601806	-0.019181
H	3.786003	1.910684	0.849537
H	-0.508270	-1.772604	0.419968
H	-1.365235	2.022369	-1.392196
H	4.759169	2.248083	-2.033583
H	5.405689	3.066841	-0.611393
H	5.580171	1.321962	-0.765143
H	2.366460	3.196890	-1.540283
H	3.092319	4.073596	-0.191979
H	1.712794	3.028141	0.098918
H	3.963784	-2.266406	-0.321565
H	3.061824	-2.265030	1.199899
H	1.553516	-4.049844	0.337447
H	2.413034	-4.045409	-1.212537
H	3.239449	-4.556573	0.256865

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	1.917140
P2	O4	1.625548
P2	O3	1.584491
P2	O5	1.589916
O3	C13	1.455097
O4	C14	1.363619
O5	C19	1.442376
N6	C12	1.323815
N6	C15	1.325303
N7	C12	1.332005
N7	C16	1.319203
C8	C12	1.517547
C8	C11	1.526314
C8	C10	1.533897
C8	C9	1.532082
C9	H22	1.089625
C9	H23	1.091743
C9	H21	1.092017
C10	H24	1.090800
C10	H25	1.091914
C10	H26	1.091957
C11	H28	1.090130
C11	H27	1.091689
C11	H29	1.091115
C13	C18	1.513182
C13	H30	1.093348
C13	C17	1.510953
C14	C16	1.386370
C14	C15	1.382781
C15	H31	1.083993
C16	H32	1.085717
C17	H34	1.090048
C17	H35	1.090405
C17	H33	1.091267
C18	H37	1.090503
C18	H38	1.090861
C18	H36	1.090954
C19	H40	1.092322
C19	H39	1.091295
C19	C20	1.505641
C20	H42	1.090273
C20	H41	1.090258
C20	H43	1.090157

Solvation input


CPCM Dielectric	-0.01925421Eh
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	-1584.19666965	Eh
Nuclear Repulsion	1983.67492809	Eh
Electronic Energy	-3567.87159774	Eh
One Electron Energy	-6116.46217417	Eh
Two Electron Energy	2548.59057643	Eh
Potential Energy	-3163.10783040	Eh
Kinetic Energy	1578.91116075	Eh
Virial Ratio	2.00334757
Dispersion correction	-0.020113516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.03742	11.81439	1.77697
y	-1.31134	1.36185	0.05052
z	-2.39076	1.74370	-0.64706
μ [Debye]			4.80853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19666965	Eh
Final Single Point Energy	-1584.21678317
CPCM Dielectric	-0.01925421	Eh
Nuclear Repulsion	1983.67492809	Eh
Dispersion correction	-0.020113516	Eh

Report data

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