Terbufos_CONF8_octanol

Title:	Terbufos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391192
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_CONF8_octanol
S	2.077955	0.222538	-1.035698
S	-0.053208	-1.600139	0.303668
S	-1.746773	0.376466	-1.908058
P	-1.363483	-0.028727	-0.062021
O	-2.613329	-0.452893	0.849293
O	-0.722980	1.145086	0.812171
C	3.439116	0.022768	0.192110
C	2.915465	-0.401888	1.556155
C	4.469191	-0.972449	-0.323704
C	4.052721	1.417628	0.283917
C	1.193123	-1.336626	-1.013785
C	-3.787854	-1.106234	0.334661
C	-1.265121	2.480550	0.804688
C	-3.559581	-2.561079	0.005035
C	-0.155838	3.446229	1.132429
H	2.527655	-1.420450	1.551205
H	3.732915	-0.372825	2.281562
H	2.124784	0.258421	1.912797
H	4.047842	-1.971513	-0.448638
H	5.294200	-1.058767	0.388277
H	4.884299	-0.658760	-1.281868
H	3.343664	2.145275	0.682075
H	4.914257	1.393786	0.954465
H	4.402181	1.777758	-0.685620
H	0.687649	-1.424060	-1.975137
H	1.871200	-2.187012	-0.929312
H	-4.529315	-1.002849	1.125989
H	-4.152349	-0.561342	-0.538499
H	-1.694195	2.705782	-0.174365
H	-2.066191	2.533806	1.544715
H	-3.171212	-3.114268	0.860429
H	-4.513662	-3.009736	-0.275377
H	-2.876631	-2.690789	-0.834663
H	0.627326	3.423936	0.374647
H	-0.560554	4.458196	1.167143
H	0.291010	3.233077	2.104194

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	1.843958
S1	C11	1.792875
S2	P4	2.078433
S2	C11	1.832611
S3	P4	1.928457
P4	O6	1.597590
P4	O5	1.603909
O5	C12	1.439170
O6	C13	1.441332
C7	C8	1.521566
C7	C10	1.526622
C7	C9	1.522359
C8	H17	1.093291
C8	H18	1.090127
C8	H16	1.089904
C9	H19	1.091454
C9	H20	1.093164
C9	H21	1.090318
C10	H22	1.091220
C10	H24	1.091704
C10	H23	1.091992
C11	H26	1.090908
C11	H25	1.089654
C12	H27	1.089336
C12	C14	1.509084
C12	H28	1.091866
C13	C15	1.506804
C13	H29	1.092419
C13	H30	1.091874
C14	H33	1.090109
C14	H32	1.090960
C14	H31	1.090205
C15	H34	1.089989
C15	H35	1.090448
C15	H36	1.090612

Solvation input


CPCM Dielectric	-0.01711553Eh
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	-2042.19886915	Eh
Nuclear Repulsion	1725.59571212	Eh
Electronic Energy	-3767.79458127	Eh
One Electron Energy	-6247.08289608	Eh
Two Electron Energy	2479.28831482	Eh
Potential Energy	-4079.16081921	Eh
Kinetic Energy	2036.96195006	Eh
Virial Ratio	2.00257095
Dispersion correction	-0.017892835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34706	-14.02848	0.31858
y	2.86190	-3.19750	-0.33560
z	8.54569	-7.41529	1.13040
μ [Debye]			3.10465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19886915	Eh
Final Single Point Energy	-2042.21676198
CPCM Dielectric	-0.01711553	Eh
Nuclear Repulsion	1725.59571212	Eh
Dispersion correction	-0.017892835	Eh

Report data

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