Terbufos_CONF568_water

Title:	Terbufos_CONF568_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390885
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF568_water
S	3.196141	0.188928	-0.470751
S	0.338703	-0.156380	-1.380448
S	-2.974676	-0.312139	-1.501250
P	-1.471495	0.426148	-0.550721
O	-1.397456	0.076595	1.015831
O	-1.312998	2.016776	-0.527696
C	3.192001	-1.159616	0.796640
C	2.662003	-2.456380	0.198249
C	4.666931	-1.320919	1.155512
C	2.397645	-0.761605	2.029985
C	1.542835	0.879758	-0.450036
C	-1.994150	-1.109698	1.575242
C	-2.445368	2.899536	-0.364550
C	-1.287848	-2.382347	1.175597
C	-3.022722	2.879296	1.029379
H	1.621700	-2.367865	-0.111844
H	3.248317	-2.762453	-0.668742
H	2.721181	-3.255473	0.941648
H	5.067457	-0.424940	1.630644
H	5.278541	-1.546241	0.279609
H	4.780359	-2.152433	1.853923
H	1.328847	-0.681271	1.830371
H	2.519660	-1.529479	2.797081
H	2.742190	0.185584	2.446772
H	1.195544	1.049294	0.566751
H	1.613389	1.845690	-0.947316
H	-1.941122	-0.961161	2.652412
H	-3.047870	-1.145634	1.293187
H	-2.055860	3.886262	-0.607428
H	-3.203936	2.645358	-1.107472
H	-1.369839	-2.580030	0.106694
H	-0.233167	-2.365988	1.448541
H	-1.755305	-3.216667	1.699731
H	-2.259396	3.065186	1.784569
H	-3.766802	3.672694	1.105660
H	-3.524334	1.939159	1.258382

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	C7	1.850640
S1	C11	1.791953
S2	C11	1.840973
S2	P4	2.074754
S3	P4	1.925650
P4	O6	1.598671
P4	O5	1.606784
O5	C12	1.440929
O6	C13	1.445041
C7	C10	1.520051
C7	C8	1.523341
C7	C9	1.526508
C8	H18	1.093020
C8	H17	1.090467
C8	H16	1.089139
C9	H21	1.091815
C9	H20	1.091807
C9	H19	1.090390
C10	H24	1.090683
C10	H22	1.090242
C10	H23	1.092225
C11	H26	1.088710
C11	H25	1.087754
C12	H28	1.091408
C12	H27	1.088655
C12	C14	1.509375
C13	C15	1.508902
C13	H29	1.088271
C13	H30	1.091771
C14	H31	1.090117
C14	H33	1.090561
C14	H32	1.089549
C15	H36	1.089915
C15	H34	1.089740
C15	H35	1.090392

Solvation input


CPCM Dielectric	-0.01995335Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18621235	Eh
Nuclear Repulsion	1712.90974336	Eh
Electronic Energy	-3755.09595571	Eh
One Electron Energy	-6220.66905888	Eh
Two Electron Energy	2465.57310317	Eh
Potential Energy	-4079.15198290	Eh
Kinetic Energy	2036.96577055	Eh
Virial Ratio	2.00256285
Dispersion correction	-0.019301841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23201	-8.95431	0.27770
y	-6.66442	6.98795	0.32353
z	20.27884	-17.81545	2.46339
μ [Debye]			6.35455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18621235	Eh
Final Single Point Energy	-2042.20551419
CPCM Dielectric	-0.01995335	Eh
Nuclear Repulsion	1712.90974336	Eh
Dispersion correction	-0.019301841	Eh

Report data

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