Terbufos_CONF15_octanol

Title:	Terbufos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391519
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_CONF15_octanol
S	2.105858	-0.150306	-1.075132
S	-0.131635	-1.497338	0.628062
S	-1.824364	0.197401	-1.808512
P	-1.359069	0.085682	0.060431
O	-2.583563	-0.089988	1.079683
O	-0.607488	1.341506	0.697778
C	3.349780	-0.178044	0.291720
C	4.495978	0.676879	-0.244027
C	2.783208	0.455953	1.556783
C	3.835300	-1.592620	0.566167
C	1.027369	-1.553000	-0.786912
C	-3.822818	-0.727958	0.725589
C	-1.072321	2.685297	0.439854
C	-3.701365	-2.228505	0.616765
C	-0.140033	3.394887	-0.509721
H	5.274493	0.762570	0.517233
H	4.946786	0.240457	-1.136215
H	4.168517	1.689449	-0.489604
H	1.940155	-0.108125	1.953148
H	2.450957	1.478952	1.377666
H	3.554787	0.487126	2.330851
H	4.192779	-2.084206	-0.339428
H	4.663838	-1.559962	1.277864
H	3.060767	-2.217745	1.013069
H	0.440124	-1.669734	-1.698943
H	1.588724	-2.477060	-0.649946
H	-4.512197	-0.452758	1.522865
H	-4.199839	-0.298491	-0.205060
H	-2.091639	2.677411	0.046338
H	-1.100620	3.181662	1.410093
H	-3.077985	-2.529394	-0.225440
H	-3.293492	-2.667610	1.527691
H	-4.694947	-2.650108	0.458135
H	0.878835	3.425692	-0.122497
H	-0.125855	2.914402	-1.487788
H	-0.478704	4.423245	-0.642301

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	1.848349
S1	C11	1.792696
S2	P4	2.082007
S2	C11	1.829902
S3	P4	1.929230
P4	O6	1.596302
P4	O5	1.602848
O5	C12	1.438103
O6	C13	1.445119
C7	C10	1.520551
C7	C8	1.526987
C7	C9	1.524251
C8	H16	1.092220
C8	H17	1.090730
C8	H18	1.092171
C9	H19	1.089049
C9	H21	1.093383
C9	H20	1.090413
C10	H23	1.092728
C10	H24	1.091056
C10	H22	1.090665
C11	H25	1.091001
C11	H26	1.089847
C12	H27	1.089324
C12	C14	1.509382
C12	H28	1.092105
C13	H29	1.092669
C13	H30	1.090203
C13	C15	1.508102
C14	H31	1.090159
C14	H33	1.090925
C14	H32	1.090394
C15	H35	1.089808
C15	H36	1.090778
C15	H34	1.090405

Solvation input


CPCM Dielectric	-0.01635735Eh
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	-2042.19805881	Eh
Nuclear Repulsion	1735.47477793	Eh
Electronic Energy	-3777.67283673	Eh
One Electron Energy	-6266.81972372	Eh
Two Electron Energy	2489.14688699	Eh
Potential Energy	-4079.15790831	Eh
Kinetic Energy	2036.95984950	Eh
Virial Ratio	2.00257158
Dispersion correction	-0.018600465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48678	-13.28587	0.20091
y	3.04294	-3.18212	-0.13918
z	6.31211	-5.18880	1.12332
μ [Debye]			2.92205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19805881	Eh
Final Single Point Energy	-2042.21665927
CPCM Dielectric	-0.01635735	Eh
Nuclear Repulsion	1735.47477793	Eh
Dispersion correction	-0.018600465	Eh

Report data

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