Terbufos_CONF281_water

Title:	Terbufos_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391051
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_CONF281_water
S	2.124542	-0.042374	-1.099651
S	-0.051626	-1.590269	0.507210
S	-1.678665	0.221796	-1.880662
P	-1.313558	-0.017555	-0.002393
O	-2.582762	-0.328768	0.925880
O	-0.682491	1.221911	0.779356
C	3.346658	-0.011738	0.284504
C	4.406266	0.976630	-0.195300
C	2.704830	0.508098	1.564557
C	3.970594	-1.379992	0.506487
C	1.149824	-1.529716	-0.872590
C	-3.571585	-1.317497	0.579056
C	-1.156530	2.569948	0.553568
C	-4.924275	-0.822014	1.019671
C	-0.179271	3.338923	-0.297623
H	3.979413	1.958679	-0.407731
H	5.157553	1.108640	0.585582
H	4.914025	0.623309	-1.092998
H	1.916844	-0.151601	1.924368
H	2.278438	1.501044	1.420266
H	3.462224	0.580310	2.349277
H	3.253376	-2.104125	0.893695
H	4.403842	-1.781385	-0.409648
H	4.768903	-1.297461	1.247016
H	0.598031	-1.666984	-1.802124
H	1.774566	-2.411725	-0.734823
H	-3.560559	-1.498270	-0.497942
H	-3.308930	-2.249501	1.081610
H	-2.148262	2.559926	0.097089
H	-1.254720	3.014987	1.542648
H	-5.209746	0.083292	0.484695
H	-5.671526	-1.586615	0.809631
H	-4.948207	-0.618418	2.090030
H	-0.522267	4.369378	-0.393121
H	0.813564	3.355524	0.152608
H	-0.101500	2.913564	-1.297125

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	1.846724
S1	C11	1.792712
S2	P4	2.079807
S2	C11	1.830573
S3	P4	1.928338
P4	O5	1.602942
P4	O6	1.595510
O5	C12	1.440709
O6	C13	1.446685
C7	C8	1.526385
C7	C9	1.523387
C7	C10	1.520096
C8	H17	1.091621
C8	H18	1.090191
C8	H16	1.091673
C9	H21	1.092999
C9	H20	1.090216
C9	H19	1.088847
C10	H22	1.090275
C10	H24	1.092013
C10	H23	1.090011
C11	H25	1.089657
C11	H26	1.089597
C12	H27	1.092120
C12	H28	1.090954
C12	C14	1.506458
C13	H29	1.091790
C13	H30	1.089027
C13	C15	1.506945
C14	H31	1.089620
C14	H32	1.089548
C14	H33	1.089813
C15	H36	1.089028
C15	H34	1.090231
C15	H35	1.090277

Solvation input


CPCM Dielectric	-0.01932569Eh
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	-2042.18671914	Eh
Nuclear Repulsion	1727.59038409	Eh
Electronic Energy	-3769.77710323	Eh
One Electron Energy	-6251.11661385	Eh
Two Electron Energy	2481.33951062	Eh
Potential Energy	-4079.16932945	Eh
Kinetic Energy	2036.98261032	Eh
Virial Ratio	2.00255481
Dispersion correction	-0.018252560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09209	-10.76453	0.32756
y	6.14420	-6.44975	-0.30555
z	8.04973	-6.85457	1.19516
μ [Debye]			3.24421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18671914	Eh
Final Single Point Energy	-2042.2049717
CPCM Dielectric	-0.01932569	Eh
Nuclear Repulsion	1727.59038409	Eh
Dispersion correction	-0.018252560	Eh

Report data

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