Terbufos_CONF242_octanol

Title:	Terbufos_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391455
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_CONF242_octanol
S	2.105204	0.481935	-0.884770
S	0.157123	-1.771256	-0.028182
S	-1.685645	0.464092	-1.830534
P	-1.267441	-0.253982	-0.088643
O	-2.394065	-1.093924	0.673409
O	-0.833834	0.832673	1.005854
C	3.494816	0.145078	0.281313
C	3.024077	-0.594316	1.524894
C	4.595287	-0.632601	-0.426405
C	3.994244	1.537384	0.657621
C	1.374419	-1.122720	-1.226975
C	-3.701997	-0.539750	0.925407
C	-0.640493	2.230880	0.732557
C	-4.712873	-1.087037	-0.051340
C	-1.915345	3.012929	0.928491
H	2.708719	-1.614191	1.305141
H	3.848270	-0.658467	2.240176
H	2.193718	-0.083013	2.012283
H	4.262690	-1.622849	-0.742369
H	5.439933	-0.779824	0.251709
H	4.959789	-0.101094	-1.305887
H	3.230424	2.114234	1.181634
H	4.856215	1.447784	1.321983
H	4.312330	2.108293	-0.216835
H	0.884873	-1.044601	-2.197311
H	2.134008	-1.900969	-1.311741
H	-3.950427	-0.824053	1.947738
H	-3.678659	0.552075	0.889082
H	0.130495	2.555986	1.430776
H	-0.250659	2.366204	-0.276474
H	-5.702561	-0.707518	0.206421
H	-4.489468	-0.778648	-1.072530
H	-4.753489	-2.176395	-0.016452
H	-2.678332	2.720345	0.206434
H	-2.316677	2.888220	1.934650
H	-1.709289	4.074190	0.780993

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	1.845059
S1	C11	1.796126
S2	C11	1.827433
S2	P4	2.082104
S3	P4	1.929951
P4	O5	1.598595
P4	O6	1.602110
O5	C12	1.442670
O6	C13	1.437726
C7	C8	1.521444
C7	C10	1.526287
C7	C9	1.522066
C8	H18	1.090172
C8	H17	1.093178
C8	H16	1.089902
C9	H20	1.093133
C9	H19	1.091350
C9	H21	1.090344
C10	H22	1.091222
C10	H23	1.091970
C10	H24	1.091691
C11	H26	1.090794
C11	H25	1.089637
C12	H28	1.092678
C12	H27	1.089819
C12	C14	1.508452
C13	C15	1.508389
C13	H30	1.090150
C13	H29	1.089783
C14	H33	1.090673
C14	H32	1.089882
C14	H31	1.090852
C15	H35	1.090402
C15	H36	1.091096
C15	H34	1.090468

Solvation input


CPCM Dielectric	-0.01729029Eh
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	-2042.19748738	Eh
Nuclear Repulsion	1727.58393153	Eh
Electronic Energy	-3769.78141891	Eh
One Electron Energy	-6250.77000079	Eh
Two Electron Energy	2480.98858188	Eh
Potential Energy	-4079.16481507	Eh
Kinetic Energy	2036.96732768	Eh
Virial Ratio	2.00256762
Dispersion correction	-0.018355652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70219	-9.05279	0.64940
y	7.89536	-7.49710	0.39826
z	9.19917	-7.92721	1.27196
μ [Debye]			3.76857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19748738	Eh
Final Single Point Energy	-2042.21584303
CPCM Dielectric	-0.01729029	Eh
Nuclear Repulsion	1727.58393153	Eh
Dispersion correction	-0.018355652	Eh

Report data

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