Tebupirimfos_CONF377_water

Title:	Tebupirimfos_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392819
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_CONF377_water
S	1.551901	-0.053177	1.863440
P	2.078395	-0.210384	0.025296
O	2.872365	0.999364	-0.621715
O	0.835221	-0.460100	-1.006203
O	3.068865	-1.368244	-0.417770
N	-2.406979	-1.128015	0.447646
N	-2.543060	0.769845	-0.930137
C	-4.547940	0.051881	0.231909
C	-5.358505	-0.067980	-1.063561
C	-4.757492	1.444769	0.837638
C	-5.038178	-0.998466	1.223999
C	-3.077680	-0.119797	-0.094708
C	2.844775	2.357022	-0.102754
C	-0.483997	-0.348085	-0.671742
C	-1.117730	-1.247055	0.161200
C	-1.257204	0.662236	-1.213064
C	4.079645	3.040159	-0.643137
C	1.560243	3.041333	-0.514062
C	2.714089	-2.769295	-0.368449
C	3.010359	-3.386936	0.975105
H	-5.217071	-1.043321	-1.533428
H	-5.081791	0.697925	-1.787424
H	-6.422666	0.045542	-0.849341
H	-5.808849	1.586404	1.093421
H	-4.173386	1.573306	1.750959
H	-4.474717	2.235280	0.143119
H	-6.095605	-0.829318	1.433633
H	-4.503634	-0.948715	2.173139
H	-4.939146	-2.012174	0.835569
H	2.904130	2.303104	0.987136
H	-0.582721	-2.083289	0.597796
H	-0.826445	1.387170	-1.895573
H	4.055088	3.107767	-1.731691
H	4.134096	4.052794	-0.245023
H	4.988166	2.516376	-0.345602
H	0.684176	2.563677	-0.072601
H	1.446405	3.048108	-1.598971
H	1.573940	4.075245	-0.169257
H	1.664752	-2.903534	-0.638145
H	3.313772	-3.233722	-1.149041
H	2.831846	-4.460098	0.909952
H	4.050489	-3.238917	1.264547
H	2.367959	-2.988589	1.758367

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	1.918511
P2	O4	1.634573
P2	O5	1.586814
P2	O3	1.585087
O3	C13	1.453725
O4	C14	1.365558
O5	C19	1.446113
N6	C15	1.326041
N6	C12	1.326835
N7	C16	1.321005
N7	C12	1.332375
C8	C9	1.532849
C8	C10	1.533283
C8	C12	1.515855
C8	C11	1.525714
C9	H22	1.089568
C9	H23	1.091428
C9	H21	1.091819
C10	H26	1.089599
C10	H24	1.091255
C10	H25	1.091722
C11	H29	1.090087
C11	H27	1.091196
C11	H28	1.090449
C13	H30	1.092836
C13	C18	1.512441
C13	C17	1.511156
C14	C15	1.379695
C14	C16	1.382616
C15	H31	1.084499
C16	H32	1.084851
C17	H35	1.090085
C17	H33	1.090928
C17	H34	1.089444
C18	H36	1.091117
C18	H37	1.090886
C18	H38	1.089978
C19	H40	1.088410
C19	H39	1.091725
C19	C20	1.508109
C20	H42	1.089751
C20	H43	1.088512
C20	H41	1.089857

Solvation input


CPCM Dielectric	-0.02459496Eh
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	-1584.18388867	Eh
Nuclear Repulsion	2011.62269169	Eh
Electronic Energy	-3595.80658036	Eh
One Electron Energy	-6172.19284121	Eh
Two Electron Energy	2576.38626085	Eh
Potential Energy	-3163.11542198	Eh
Kinetic Energy	1578.93153331	Eh
Virial Ratio	2.00332653
Dispersion correction	-0.021324819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.17880	15.85901	0.68022
y	5.35896	-5.37494	-0.01598
z	0.30496	-1.13867	-0.83372
μ [Debye]			2.73528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18388867	Eh
Final Single Point Energy	-1584.20521349
CPCM Dielectric	-0.02459496	Eh
Nuclear Repulsion	2011.62269169	Eh
Dispersion correction	-0.021324819	Eh

Report data

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