Terbufos_CONF303_octanol

Title:	Terbufos_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391404
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_CONF303_octanol
S	1.947822	-0.725144	1.240229
S	0.314637	0.410170	-1.128183
S	-2.911894	0.234787	-1.615167
P	-1.572310	0.527430	-0.263612
O	-1.581300	-0.424051	1.016625
O	-1.606562	1.911879	0.540695
C	3.451530	-1.310564	0.346743
C	4.589790	-0.315524	0.524453
C	3.795790	-2.630917	1.029806
C	3.165995	-1.544731	-1.129431
C	1.425004	0.713296	0.304517
C	-2.126557	-1.757138	0.994227
C	-1.576169	3.169535	-0.163711
C	-1.303466	-2.730498	0.186994
C	-2.947065	3.796776	-0.195160
H	4.358310	0.658333	0.089491
H	4.830511	-0.166186	1.577385
H	5.488222	-0.683649	0.022410
H	3.003003	-3.370568	0.906440
H	3.978165	-2.502690	2.098473
H	4.705916	-3.043631	0.589440
H	4.042192	-1.995894	-1.602149
H	2.320871	-2.216363	-1.279913
H	2.963521	-0.615849	-1.665268
H	0.938614	1.401708	0.994646
H	2.285194	1.247671	-0.099125
H	-2.156316	-2.054142	2.041589
H	-3.154750	-1.717699	0.629173
H	-0.868995	3.797608	0.377779
H	-1.183482	3.037944	-1.175432
H	-1.720166	-3.730162	0.318530
H	-1.326651	-2.502637	-0.878863
H	-0.265409	-2.747461	0.517457
H	-3.651821	3.191035	-0.764280
H	-3.343114	3.942284	0.810243
H	-2.881854	4.775514	-0.672215

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	1.793880
S1	C7	1.844498
S2	C11	1.837778
S2	P4	2.078894
S3	P4	1.925312
P4	O6	1.601494
P4	O5	1.595119
O5	C12	1.440461
O6	C13	1.441808
C7	C10	1.521662
C7	C9	1.525917
C7	C8	1.522275
C8	H17	1.090373
C8	H16	1.091408
C8	H18	1.093043
C9	H21	1.092055
C9	H20	1.091674
C9	H19	1.091244
C10	H23	1.089940
C10	H22	1.093038
C10	H24	1.091301
C11	H25	1.089387
C11	H26	1.090142
C12	H28	1.091788
C12	H27	1.089066
C12	C14	1.508819
C13	H29	1.089854
C13	H30	1.093206
C13	C15	1.507905
C14	H33	1.089521
C14	H32	1.090188
C14	H31	1.090994
C15	H36	1.090762
C15	H34	1.089725
C15	H35	1.090350

Solvation input


CPCM Dielectric	-0.01813431Eh
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	-2042.19985159	Eh
Nuclear Repulsion	1707.12949958	Eh
Electronic Energy	-3749.32935118	Eh
One Electron Energy	-6209.46556732	Eh
Two Electron Energy	2460.13621614	Eh
Potential Energy	-4079.15453889	Eh
Kinetic Energy	2036.95468729	Eh
Virial Ratio	2.00257500
Dispersion correction	-0.018148245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.61782	-16.72395	1.89387
y	-5.47206	5.79139	0.31933
z	3.33828	-2.80908	0.52920
μ [Debye]			5.06372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19985159	Eh
Final Single Point Energy	-2042.21799984
CPCM Dielectric	-0.01813431	Eh
Nuclear Repulsion	1707.12949958	Eh
Dispersion correction	-0.018148245	Eh

Report data

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