Terbufos_CONF2_water

Title:	Terbufos_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391121
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_CONF2_water
S	1.842291	-0.885659	-0.984433
S	0.507721	1.509534	0.484634
S	-1.648528	0.282545	-1.847986
P	-1.223702	0.453161	0.025140
O	-1.038528	-0.900492	0.855380
O	-2.302415	1.206160	0.940990
C	3.144716	-1.315815	0.247160
C	3.215542	-2.838807	0.175611
C	4.479386	-0.706977	-0.157412
C	2.759200	-0.878945	1.651954
C	1.622735	0.888439	-0.832050
C	-1.583510	-2.158816	0.412649
C	-3.144219	2.272606	0.459513
C	-3.075779	-2.240637	0.619187
C	-2.416514	3.589117	0.343740
H	3.467631	-3.190452	-0.826528
H	3.990180	-3.198574	0.855364
H	2.272396	-3.300280	0.472456
H	4.785450	-1.035291	-1.150735
H	5.253941	-1.010057	0.551099
H	4.450350	0.383761	-0.153510
H	1.781398	-1.263765	1.941382
H	3.496651	-1.259690	2.362984
H	2.740363	0.205849	1.753652
H	2.571281	1.398991	-0.660752
H	1.233742	1.238880	-1.787131
H	-1.319721	-2.319436	-0.633882
H	-1.064509	-2.909474	1.006011
H	-3.584256	1.982699	-0.496454
H	-3.948194	2.338960	1.190466
H	-3.612064	-1.529227	-0.009662
H	-3.417925	-3.240408	0.350341
H	-3.348470	-2.062938	1.659291
H	-1.937370	3.867104	1.282486
H	-1.661570	3.574925	-0.441977
H	-3.139176	4.366732	0.094662

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	C11	1.794115
S1	C7	1.843412
S2	C11	1.833759
S2	P4	2.079636
S3	P4	1.928260
P4	O6	1.602938
P4	O5	1.598738
O5	C12	1.440970
O6	C13	1.441444
C7	C8	1.526316
C7	C9	1.521744
C7	C10	1.520830
C8	H18	1.091146
C8	H16	1.091552
C8	H17	1.091586
C9	H20	1.092603
C9	H21	1.091131
C9	H19	1.090026
C10	H24	1.089713
C10	H23	1.092870
C10	H22	1.089932
C11	H26	1.089176
C11	H25	1.090755
C12	H28	1.088544
C12	C14	1.508714
C12	H27	1.091151
C13	H30	1.088610
C13	C15	1.508695
C13	H29	1.091582
C14	H33	1.089841
C14	H31	1.090485
C14	H32	1.090360
C15	H35	1.089722
C15	H36	1.090397
C15	H34	1.090000

Solvation input


CPCM Dielectric	-0.01904205Eh
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	-2042.18548447	Eh
Nuclear Repulsion	1738.24048345	Eh
Electronic Energy	-3780.42596792	Eh
One Electron Energy	-6272.44138819	Eh
Two Electron Energy	2492.01542027	Eh
Potential Energy	-4079.17324595	Eh
Kinetic Energy	2036.98776149	Eh
Virial Ratio	2.00255167
Dispersion correction	-0.018209917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45784	-8.86576	0.59208
y	-6.97440	7.01558	0.04118
z	7.18835	-6.25652	0.93183
μ [Debye]			2.80814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18548447	Eh
Final Single Point Energy	-2042.20369438
CPCM Dielectric	-0.01904205	Eh
Nuclear Repulsion	1738.24048345	Eh
Dispersion correction	-0.018209917	Eh

Report data

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