Terbufos_CONF522_water

Title:	Terbufos_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390911
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_CONF522_water
S	1.512109	-1.545152	0.081582
S	-0.182814	0.147861	1.862374
S	0.065790	2.041566	-0.983202
P	-1.062201	0.970734	0.144998
O	-1.739942	-0.220660	-0.679888
O	-2.256625	1.720473	0.910436
C	3.209696	-1.441536	-0.632246
C	3.375020	-0.166611	-1.446303
C	4.258963	-1.526155	0.467044
C	3.306588	-2.658485	-1.546935
C	1.496678	-0.173459	1.255995
C	-2.695840	-1.132086	-0.091268
C	-2.997559	2.791910	0.284355
C	-2.173915	-2.543427	-0.150786
C	-3.796435	2.348064	-0.916813
H	3.286900	0.730760	-0.833942
H	4.367609	-0.150357	-1.903518
H	2.635276	-0.104448	-2.243492
H	5.256870	-1.553242	0.020737
H	4.135990	-2.427727	1.069649
H	4.226120	-0.662695	1.134452
H	2.555560	-2.630360	-2.338638
H	4.288534	-2.675987	-2.024502
H	3.188584	-3.592351	-0.995373
H	2.072590	-0.401070	2.153503
H	1.889969	0.741166	0.813327
H	-2.926968	-0.850514	0.937861
H	-3.612986	-1.025087	-0.670354
H	-3.653546	3.162990	1.069532
H	-2.303785	3.591782	0.018592
H	-1.289869	-2.672108	0.473582
H	-2.946796	-3.220548	0.214144
H	-1.926637	-2.838367	-1.170776
H	-4.417813	3.181827	-1.245669
H	-3.161317	2.065741	-1.756735
H	-4.456952	1.514497	-0.677462

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	1.844475
S1	C11	1.805831
S2	P4	2.097575
S2	C11	1.814286
S3	P4	1.921427
P4	O6	1.604572
P4	O5	1.599747
O5	C12	1.445999
O6	C13	1.445316
C7	C8	1.521662
C7	C10	1.525454
C7	C9	1.522025
C8	H17	1.092951
C8	H16	1.089966
C8	H18	1.089310
C9	H19	1.093500
C9	H20	1.091369
C9	H21	1.091822
C10	H23	1.092060
C10	H22	1.091617
C10	H24	1.090986
C11	H26	1.089574
C11	H25	1.090414
C12	H27	1.091700
C12	H28	1.089929
C12	C14	1.505932
C13	H30	1.091672
C13	H29	1.088358
C13	C15	1.509307
C14	H33	1.090191
C14	H31	1.089923
C14	H32	1.090418
C15	H35	1.090206
C15	H34	1.090604
C15	H36	1.090140

Solvation input


CPCM Dielectric	-0.02165989Eh
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	-2042.18597163	Eh
Nuclear Repulsion	1722.16062783	Eh
Electronic Energy	-3764.34659946	Eh
One Electron Energy	-6240.26036998	Eh
Two Electron Energy	2475.91377052	Eh
Potential Energy	-4079.14052020	Eh
Kinetic Energy	2036.95454857	Eh
Virial Ratio	2.00256826
Dispersion correction	-0.018263919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41682	-7.88936	-0.47254
y	-10.77212	10.26720	-0.50493
z	-7.46177	7.98875	0.52699
μ [Debye]			2.20999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18597163	Eh
Final Single Point Energy	-2042.20423555
CPCM Dielectric	-0.02165989	Eh
Nuclear Repulsion	1722.16062783	Eh
Dispersion correction	-0.018263919	Eh

Report data

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