Tebupirimfos_CONF69_water

Title:	Tebupirimfos_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392759
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_CONF69_water
S	1.636514	-0.660348	1.816134
P	1.849523	-0.329669	-0.060379
O	2.129091	1.161395	-0.525294
O	0.552493	-0.683091	-0.977307
O	2.957207	-1.146632	-0.848479
N	-3.012615	-0.979830	-0.865820
N	-2.420070	0.943579	0.340733
C	-4.789547	0.345607	0.127071
C	-5.514741	0.492763	-1.215225
C	-5.010083	1.610191	0.951354
C	-5.363443	-0.852818	0.891187
C	-3.318140	0.096459	-0.140420
C	2.889708	2.118264	0.268321
C	-0.738414	-0.382412	-0.646927
C	-1.738989	-1.221077	-1.109905
C	-1.136874	0.716533	0.089188
C	4.364846	1.787020	0.221096
C	2.570590	3.480029	-0.302601
C	3.257464	-2.532804	-0.552499
C	4.491448	-2.633251	0.306238
H	-5.429422	-0.406933	-1.823922
H	-5.115835	1.329773	-1.791912
H	-6.576438	0.682167	-1.047098
H	-6.080025	1.750252	1.114851
H	-4.533919	1.552847	1.930242
H	-4.636179	2.501228	0.446716
H	-6.420051	-0.685009	1.107456
H	-4.850385	-1.000905	1.843601
H	-5.284497	-1.776546	0.318928
H	2.528052	2.057713	1.297992
H	-1.492236	-2.100758	-1.695307
H	-0.433429	1.442240	0.480674
H	4.735541	1.772670	-0.804476
H	4.920852	2.547496	0.769624
H	4.587338	0.825507	0.686225
H	1.500108	3.683817	-0.271946
H	2.916170	3.573335	-1.333074
H	3.071326	4.245394	0.289916
H	2.403343	-3.015271	-0.073723
H	3.406931	-3.008284	-1.520270
H	4.744355	-3.684627	0.446103
H	5.344966	-2.144171	-0.163223
H	4.330916	-2.192874	1.290076

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	1.917296
P2	O4	1.627253
P2	O5	1.586031
P2	O3	1.586687
O3	C13	1.457382
O4	C14	1.366016
O5	C19	1.448872
N6	C12	1.333397
N6	C15	1.319053
N7	C16	1.327184
N7	C12	1.325010
C8	C9	1.532749
C8	C10	1.525533
C8	C12	1.516135
C8	C11	1.532792
C9	H22	1.091916
C9	H23	1.091486
C9	H21	1.089607
C10	H26	1.090142
C10	H25	1.090065
C10	H24	1.091386
C11	H29	1.089489
C11	H27	1.091491
C11	H28	1.091902
C13	C17	1.512609
C13	H30	1.093016
C13	C18	1.510693
C14	C15	1.385228
C14	C16	1.381418
C15	H31	1.085090
C16	H32	1.083857
C17	H35	1.091034
C17	H34	1.090114
C17	H33	1.090605
C18	H37	1.090874
C18	H36	1.090138
C18	H38	1.089769
C19	H40	1.088578
C19	H39	1.091569
C19	C20	1.506730
C20	H41	1.090374
C20	H43	1.089789
C20	H42	1.089994

Solvation input


CPCM Dielectric	-0.02235675Eh
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	-1584.18538189	Eh
Nuclear Repulsion	1990.17078889	Eh
Electronic Energy	-3574.35617078	Eh
One Electron Energy	-6129.51952230	Eh
Two Electron Energy	2555.16335152	Eh
Potential Energy	-3163.10391406	Eh
Kinetic Energy	1578.91853216	Eh
Virial Ratio	2.00333573
Dispersion correction	-0.020616338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.41493	9.04840	1.63347
y	7.64687	-7.58903	0.05784
z	1.39949	-1.93580	-0.53632
μ [Debye]			4.37249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18538189	Eh
Final Single Point Energy	-1584.20599823
CPCM Dielectric	-0.02235675	Eh
Nuclear Repulsion	1990.17078889	Eh
Dispersion correction	-0.020616338	Eh

Report data

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