Terbufos_CONF621_octanol

Title:	Terbufos_CONF621_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391222
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_CONF621_octanol
S	2.148828	-0.101659	1.151815
S	0.249717	-0.650906	-1.227796
S	-2.619468	0.804852	-1.857358
P	-1.454052	0.219766	-0.438537
O	-2.076044	-0.819594	0.614338
O	-0.860600	1.316292	0.555899
C	3.813741	-0.348040	0.395738
C	4.366704	-1.718764	0.759829
C	3.763511	-0.167437	-1.114254
C	4.668894	0.745366	1.029082
C	1.107577	-1.269013	0.273274
C	-3.077236	-1.788205	0.249077
C	-1.734984	2.174284	1.323484
C	-4.445695	-1.313177	0.665649
C	-1.790803	3.553615	0.718663
H	5.371953	-1.837917	0.347344
H	4.429733	-1.850212	1.840349
H	3.759183	-2.530910	0.356496
H	3.330350	0.793042	-1.393335
H	3.191426	-0.955662	-1.606609
H	4.776628	-0.210628	-1.522467
H	4.701074	0.657862	2.116858
H	5.694728	0.666024	0.663467
H	4.303409	1.742485	0.779055
H	1.686359	-2.128802	-0.064613
H	0.363466	-1.658101	0.966740
H	-3.041797	-1.992400	-0.823048
H	-2.804211	-2.706044	0.768924
H	-2.735096	1.742473	1.403074
H	-1.311907	2.200855	2.326975
H	-5.179625	-2.092553	0.458565
H	-4.482757	-1.096314	1.733706
H	-4.741292	-0.418817	0.117559
H	-2.399310	4.198288	1.353864
H	-0.799314	3.998930	0.644584
H	-2.240777	3.537522	-0.272825

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	1.845072
S1	C11	1.794088
S2	C11	1.836080
S2	P4	2.069741
S3	P4	1.927063
P4	O5	1.604895
P4	O6	1.594822
O5	C12	1.440142
O6	C13	1.445643
C7	C9	1.521583
C7	C10	1.525761
C7	C8	1.522240
C8	H18	1.091485
C8	H17	1.090309
C8	H16	1.093100
C9	H21	1.093119
C9	H19	1.089970
C9	H20	1.091326
C10	H24	1.091027
C10	H22	1.091764
C10	H23	1.091927
C11	H25	1.090135
C11	H26	1.089030
C12	H27	1.091972
C12	H28	1.089593
C12	C14	1.507270
C13	H30	1.089355
C13	H29	1.092254
C13	C15	1.507142
C14	H31	1.090396
C14	H32	1.090481
C14	H33	1.089798
C15	H36	1.088937
C15	H35	1.089424
C15	H34	1.090580

Solvation input


CPCM Dielectric	-0.01948044Eh
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	-2042.19989792	Eh
Nuclear Repulsion	1685.86012635	Eh
Electronic Energy	-3728.06002427	Eh
One Electron Energy	-6167.19106870	Eh
Two Electron Energy	2439.13104443	Eh
Potential Energy	-4079.15762004	Eh
Kinetic Energy	2036.95772213	Eh
Virial Ratio	2.00257353
Dispersion correction	-0.016978227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85567	-12.16749	0.68818
y	-1.10451	-0.07197	-1.17649
z	9.69881	-8.25136	1.44745
μ [Debye]			5.05353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19989792	Eh
Final Single Point Energy	-2042.21687614
CPCM Dielectric	-0.01948044	Eh
Nuclear Repulsion	1685.86012635	Eh
Dispersion correction	-0.016978227	Eh

Report data

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