Terbufos_CONF532_octanol

Title:	Terbufos_CONF532_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391276
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_CONF532_octanol
S	2.505835	-1.908888	0.552493
S	0.135276	-0.807442	-0.942336
S	-2.443335	1.021939	-1.938306
P	-1.400336	0.486374	-0.410384
O	-2.193577	-0.210415	0.797417
O	-0.603628	1.630932	0.370674
C	3.573622	-0.420447	0.269199
C	4.935667	-0.834938	0.820994
C	3.689210	-0.127099	-1.221592
C	3.052063	0.792235	1.022359
C	0.829630	-1.284537	0.691391
C	-3.387701	-0.988226	0.598313
C	-1.126052	2.961933	0.556287
C	-3.125084	-2.326307	-0.048313
C	-2.198153	3.031147	1.615442
H	4.901121	-1.008793	1.897136
H	5.313897	-1.740898	0.342454
H	5.662190	-0.041561	0.631567
H	2.729392	0.146284	-1.658411
H	4.076909	-0.987114	-1.769154
H	4.377402	0.707069	-1.382616
H	3.774548	1.606959	0.933398
H	2.109465	1.159162	0.615534
H	2.914087	0.587315	2.085076
H	0.238764	-2.106456	1.094052
H	0.771229	-0.454061	1.391577
H	-3.802552	-1.116298	1.597200
H	-4.102309	-0.406153	0.012374
H	-0.259912	3.556987	0.841561
H	-1.492657	3.341278	-0.400075
H	-4.050103	-2.904363	-0.042915
H	-2.806212	-2.227089	-1.085943
H	-2.372976	-2.897983	0.496167
H	-2.428260	4.079544	1.810256
H	-3.122691	2.545754	1.301958
H	-1.866696	2.584136	2.552864

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	1.853613
S1	C11	1.794093
S2	C11	1.838154
S2	P4	2.077267
S3	P4	1.925934
P4	O5	1.604222
P4	O6	1.598377
O5	C12	1.438946
O6	C13	1.441854
C7	C9	1.523769
C7	C10	1.519826
C7	C8	1.526908
C8	H16	1.090642
C8	H17	1.092164
C8	H18	1.092321
C9	H21	1.093331
C9	H19	1.089403
C9	H20	1.090761
C10	H22	1.092554
C10	H24	1.091053
C10	H23	1.090244
C11	H26	1.087824
C11	H25	1.089408
C12	H28	1.092153
C12	H27	1.089164
C12	C14	1.509157
C13	H30	1.092213
C13	H29	1.088884
C13	C15	1.508642
C14	H32	1.090046
C14	H31	1.090797
C14	H33	1.090385
C15	H35	1.090252
C15	H36	1.090157
C15	H34	1.090889

Solvation input


CPCM Dielectric	-0.01655067Eh
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	-2042.19860340	Eh
Nuclear Repulsion	1699.39283143	Eh
Electronic Energy	-3741.59143483	Eh
One Electron Energy	-6193.80039532	Eh
Two Electron Energy	2452.20896050	Eh
Potential Energy	-4079.14885235	Eh
Kinetic Energy	2036.95024895	Eh
Virial Ratio	2.00257657
Dispersion correction	-0.018147583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86526	-10.74314	0.12212
y	3.94287	-3.39223	0.55064
z	11.38394	-9.48366	1.90027
μ [Debye]			5.03838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1986034	Eh
Final Single Point Energy	-2042.21675099
CPCM Dielectric	-0.01655067	Eh
Nuclear Repulsion	1699.39283143	Eh
Dispersion correction	-0.018147583	Eh

Report data

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