Tebupirimfos_CONF59_water

Title:	Tebupirimfos_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392764
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_water
S	1.716521	0.456745	1.871622
P	1.939744	-0.036458	0.032609
O	3.095372	0.679898	-0.780789
O	0.667258	0.251458	-0.935527
O	2.178398	-1.568690	-0.313134
N	-2.405492	-1.087575	0.462062
N	-2.880831	0.738108	-0.931915
C	-4.727455	-0.418450	0.191214
C	-5.115008	-1.896788	0.099007
C	-5.605433	0.380477	-0.768635
C	-4.961349	0.083183	1.622435
C	-3.254297	-0.247253	-0.123949
C	3.559530	2.034360	-0.518518
C	-0.642603	0.056718	-0.605528
C	-1.112436	-0.948470	0.223449
C	-1.587261	0.894425	-1.165422
C	4.891478	2.160719	-1.220046
C	2.540676	3.043886	-0.999523
C	3.187200	-2.344659	0.374915
C	2.546707	-3.268529	1.377504
H	-6.179454	-2.012552	0.309877
H	-4.568101	-2.510869	0.812627
H	-4.930672	-2.294979	-0.900727
H	-5.423096	1.452426	-0.705479
H	-5.457515	0.074570	-1.805392
H	-6.655095	0.210517	-0.523429
H	-6.015203	-0.019548	1.888141
H	-4.693584	1.136625	1.724245
H	-4.379108	-0.484482	2.349046
H	3.700784	2.134528	0.560643
H	-0.450044	-1.665242	0.696008
H	-1.288562	1.701959	-1.825424
H	5.600441	1.410700	-0.869412
H	4.783989	2.062299	-2.301169
H	5.316626	3.142186	-1.012810
H	2.326855	2.917332	-2.061465
H	2.935556	4.049253	-0.853284
H	1.604781	2.980252	-0.443262
H	3.707967	-2.901770	-0.401764
H	3.916791	-1.689654	0.855143
H	2.047213	-2.711710	2.169518
H	1.822612	-3.930958	0.903737
H	3.317766	-3.888242	1.835439

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	1.917041
P2	O4	1.624624
P2	O3	1.584379
P2	O5	1.588782
O3	C13	1.455608
O4	C14	1.364756
O5	C19	1.446797
N6	C12	1.330421
N6	C15	1.322225
N7	C16	1.323739
N7	C12	1.327864
C8	C12	1.516190
C8	C9	1.531072
C8	C11	1.534515
C8	C10	1.526578
C9	H21	1.091289
C9	H23	1.091789
C9	H22	1.088787
C10	H24	1.089179
C10	H25	1.091020
C10	H26	1.091239
C11	H27	1.091678
C11	H28	1.091697
C11	H29	1.090510
C13	H30	1.092966
C13	C18	1.512803
C13	C17	1.510693
C14	C16	1.381164
C14	C15	1.385045
C15	H31	1.084360
C16	H32	1.084866
C17	H33	1.090001
C17	H34	1.090902
C17	H35	1.089484
C18	H36	1.090622
C18	H37	1.089990
C18	H38	1.090585
C19	H40	1.091766
C19	H39	1.088486
C19	C20	1.506304
C20	H42	1.089762
C20	H43	1.090083
C20	H41	1.089416

Solvation input


CPCM Dielectric	-0.02221742Eh
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	-1584.18539525	Eh
Nuclear Repulsion	1991.20053971	Eh
Electronic Energy	-3575.38593496	Eh
One Electron Energy	-6131.60068106	Eh
Two Electron Energy	2556.21474610	Eh
Potential Energy	-3163.11308076	Eh
Kinetic Energy	1578.92768551	Eh
Virial Ratio	2.00332992
Dispersion correction	-0.020601069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.36420	12.17021	1.80601
y	-0.25251	0.27873	0.02622
z	-0.01273	-0.56325	-0.57598
μ [Debye]			4.81878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18539525	Eh
Final Single Point Energy	-1584.20599632
CPCM Dielectric	-0.02221742	Eh
Nuclear Repulsion	1991.20053971	Eh
Dispersion correction	-0.020601069	Eh

Report data

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