Terbufos_CONF99_octanol

Title:	Terbufos_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391183
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_CONF99_octanol
S	2.162137	-0.068254	-0.962596
S	0.052731	-0.818258	1.166192
S	-1.437067	0.195862	-1.740323
P	-1.587013	0.005198	0.172910
O	-2.738623	-0.960401	0.717224
O	-1.932163	1.345456	0.984408
C	3.704560	-0.115950	0.047726
C	4.447244	-1.425971	-0.174829
C	4.529408	1.050334	-0.489553
C	3.407779	0.090974	1.525828
C	1.128980	-1.333749	-0.222352
C	-4.112157	-0.750980	0.314975
C	-1.481244	2.649321	0.577014
C	-4.606444	-1.950100	-0.452148
C	-0.020824	2.885981	0.874709
H	4.692402	-1.574517	-1.226824
H	5.382196	-1.424605	0.391510
H	3.872351	-2.289926	0.163120
H	4.028325	2.007221	-0.334427
H	4.739049	0.944717	-1.555695
H	5.488574	1.090166	0.030814
H	2.836905	1.003157	1.701233
H	2.854241	-0.744011	1.957759
H	4.346984	0.169223	2.079659
H	0.506041	-1.758546	-1.007308
H	1.731516	-2.149188	0.178144
H	-4.684096	-0.601973	1.231080
H	-4.211997	0.155744	-0.286507
H	-1.689985	2.788972	-0.485962
H	-2.108373	3.345082	1.133358
H	-5.659072	-1.809627	-0.701224
H	-4.055843	-2.081381	-1.383844
H	-4.522409	-2.865044	0.135059
H	0.219601	3.924169	0.640693
H	0.208722	2.719749	1.927454
H	0.629470	2.251509	0.271211

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	1.844477
S1	C11	1.793559
S2	P4	2.086492
S2	C11	1.830873
S3	P4	1.928548
P4	O5	1.598394
P4	O6	1.604353
O5	C12	1.446464
O6	C13	1.438528
C7	C8	1.522257
C7	C9	1.526192
C7	C10	1.521737
C8	H18	1.091389
C8	H16	1.090349
C8	H17	1.093104
C9	H20	1.091679
C9	H19	1.091229
C9	H21	1.091956
C10	H24	1.093141
C10	H22	1.090294
C10	H23	1.090949
C11	H25	1.088422
C11	H26	1.090132
C12	H28	1.092656
C12	H27	1.090214
C12	C14	1.506880
C13	C15	1.509125
C13	H29	1.092242
C13	H30	1.089446
C14	H33	1.090411
C14	H31	1.090778
C14	H32	1.090162
C15	H35	1.090228
C15	H34	1.091055
C15	H36	1.090709

Solvation input


CPCM Dielectric	-0.01702419Eh
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	-2042.19766527	Eh
Nuclear Repulsion	1705.18304918	Eh
Electronic Energy	-3747.38071445	Eh
One Electron Energy	-6206.06045797	Eh
Two Electron Energy	2458.67974351	Eh
Potential Energy	-4079.15806612	Eh
Kinetic Energy	2036.96040085	Eh
Virial Ratio	2.00257112
Dispersion correction	-0.017622423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03990	-14.62866	0.41124
y	2.89672	-2.70614	0.19059
z	3.67768	-2.69452	0.98317
μ [Debye]			2.75179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19766527	Eh
Final Single Point Energy	-2042.21528769
CPCM Dielectric	-0.01702419	Eh
Nuclear Repulsion	1705.18304918	Eh
Dispersion correction	-0.017622423	Eh

Report data

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