Terbufos_CONF316_octanol

Title:	Terbufos_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391395
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_CONF316_octanol
S	2.057126	-0.436655	1.206155
S	0.370704	0.151420	-1.329806
S	-2.915138	0.006663	-1.567987
P	-1.453595	0.567476	-0.443179
O	-1.438521	-0.037246	1.041572
O	-1.310070	2.129792	-0.129542
C	3.453146	-1.384932	0.461432
C	4.663749	-0.483760	0.263521
C	3.760510	-2.457538	1.502984
C	3.048012	-2.035594	-0.853085
C	1.588145	0.725053	-0.075513
C	-2.022671	-1.310405	1.375254
C	-2.426376	2.881598	0.401026
C	-1.253596	-2.487296	0.827535
C	-3.058643	3.717683	-0.681947
H	5.496779	-1.064264	-0.141237
H	4.466546	0.324427	-0.442881
H	4.989806	-0.037371	1.203454
H	4.604063	-3.063424	1.165867
H	2.912405	-3.126696	1.657297
H	4.032821	-2.024691	2.467381
H	2.160804	-2.659024	-0.742155
H	2.852983	-1.301359	-1.635913
H	3.862599	-2.670625	-1.210752
H	1.203302	1.622421	0.405988
H	2.457397	1.041348	-0.652741
H	-2.030973	-1.329654	2.464421
H	-3.059236	-1.328752	1.032674
H	-3.161341	2.216687	0.860641
H	-2.012540	3.506136	1.192262
H	-1.296385	-2.535635	-0.260728
H	-0.208343	-2.460395	1.133764
H	-1.699903	-3.404511	1.214831
H	-3.845382	4.335400	-0.246688
H	-2.331849	4.383420	-1.148355
H	-3.508631	3.094888	-1.454742

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	1.792256
S1	C7	1.844645
S2	C11	1.839692
S2	P4	2.070574
S3	P4	1.927644
P4	O6	1.599937
P4	O5	1.603247
O5	C12	1.439968
O6	C13	1.446670
C7	C10	1.521660
C7	C9	1.526364
C7	C8	1.522117
C8	H18	1.090436
C8	H17	1.091357
C8	H16	1.093048
C9	H19	1.091937
C9	H21	1.091591
C9	H20	1.091269
C10	H23	1.090852
C10	H22	1.090004
C10	H24	1.093043
C11	H26	1.090337
C11	H25	1.088677
C12	H27	1.089369
C12	H28	1.091863
C12	C14	1.508822
C13	H30	1.089662
C13	H29	1.092486
C13	C15	1.507193
C14	H31	1.090176
C14	H33	1.091087
C14	H32	1.089520
C15	H35	1.090400
C15	H34	1.090863
C15	H36	1.089759

Solvation input


CPCM Dielectric	-0.01766013Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19889489	Eh
Nuclear Repulsion	1704.57298703	Eh
Electronic Energy	-3746.77188192	Eh
One Electron Energy	-6204.50370791	Eh
Two Electron Energy	2457.73182598	Eh
Potential Energy	-4079.14560810	Eh
Kinetic Energy	2036.94671321	Eh
Virial Ratio	2.00257846
Dispersion correction	-0.018136042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88234	-14.55535	1.32699
y	-6.64895	6.79365	0.14471
z	7.40121	-6.14144	1.25976
μ [Debye]			4.66532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19889489	Eh
Final Single Point Energy	-2042.21703093
CPCM Dielectric	-0.01766013	Eh
Nuclear Repulsion	1704.57298703	Eh
Dispersion correction	-0.018136042	Eh

Report data

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