Terbufos_CONF512_octanol

Title:	Terbufos_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391289
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_CONF512_octanol
S	1.740047	-1.408906	0.351628
S	0.325989	0.738603	1.817750
S	-0.624428	1.467576	-1.390094
P	-1.133076	0.732117	0.318210
O	-1.748797	-0.744237	0.274385
O	-2.205828	1.524920	1.196980
C	3.182223	-1.563059	-0.787176
C	4.473043	-1.235162	-0.049305
C	3.167879	-3.029523	-1.207617
C	3.011483	-0.668937	-2.007148
C	1.796564	0.328006	0.845807
C	-1.733453	-1.607760	-0.876684
C	-3.559227	1.731819	0.734189
C	-3.019587	-1.495193	-1.655760
C	-3.737050	3.123723	0.182004
H	4.607533	-1.873715	0.824347
H	5.329453	-1.386499	-0.711356
H	4.504458	-0.196037	0.282329
H	2.247088	-3.290951	-1.732370
H	3.274892	-3.699847	-0.353035
H	4.001212	-3.223324	-1.886213
H	3.012797	0.390744	-1.748748
H	3.841530	-0.830192	-2.699715
H	2.084885	-0.885567	-2.539222
H	2.639906	0.536827	1.505128
H	1.853356	0.997601	-0.012546
H	-0.871424	-1.382280	-1.504840
H	-1.600059	-2.614375	-0.481432
H	-3.835934	0.980373	-0.008807
H	-4.192314	1.572652	1.606671
H	-3.141604	-0.501574	-2.088053
H	-3.004342	-2.215028	-2.475620
H	-3.888304	-1.718252	-1.035329
H	-3.142591	3.279172	-0.717737
H	-4.786109	3.270500	-0.078565
H	-3.466627	3.883678	0.915382

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	1.844047
S1	C11	1.806729
S2	C11	1.809932
S2	P4	2.092255
S3	P4	1.928192
P4	O5	1.600204
P4	O6	1.597364
O5	C12	1.439051
O6	C13	1.445224
C7	C8	1.522559
C7	C9	1.525612
C7	C10	1.522149
C8	H18	1.091214
C8	H17	1.093002
C8	H16	1.090461
C9	H19	1.091589
C9	H21	1.092014
C9	H20	1.091374
C10	H22	1.090732
C10	H24	1.090236
C10	H23	1.092991
C11	H26	1.090116
C11	H25	1.090659
C12	H28	1.089629
C12	H27	1.090190
C12	C14	1.507903
C13	H29	1.092374
C13	H30	1.089660
C13	C15	1.507954
C14	H33	1.090577
C14	H32	1.091130
C14	H31	1.090433
C15	H34	1.089532
C15	H35	1.090855
C15	H36	1.090185

Solvation input


CPCM Dielectric	-0.01700109Eh
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	-2042.19849647	Eh
Nuclear Repulsion	1712.73916565	Eh
Electronic Energy	-3754.93766212	Eh
One Electron Energy	-6221.04587955	Eh
Two Electron Energy	2466.10821743	Eh
Potential Energy	-4079.15393981	Eh
Kinetic Energy	2036.95544334	Eh
Virial Ratio	2.00257397
Dispersion correction	-0.017976254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27693	-6.23927	0.03766
y	-8.93719	8.22878	-0.70841
z	-13.35255	12.73261	-0.61994
μ [Debye]			2.39467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19849647	Eh
Final Single Point Energy	-2042.21647272
CPCM Dielectric	-0.01700109	Eh
Nuclear Repulsion	1712.73916565	Eh
Dispersion correction	-0.017976254	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License