Terbufos_CONF345_octanol

Title:	Terbufos_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391374
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_CONF345_octanol
S	1.796388	-1.018138	0.971149
S	0.032444	1.349737	1.324327
S	-0.718007	0.779934	-1.958055
P	-1.288932	0.626761	-0.122846
O	-1.605919	-0.841109	0.412474
O	-2.625225	1.411393	0.280790
C	3.138122	-1.499048	-0.197479
C	2.655827	-1.394050	-1.637499
C	4.379698	-0.647450	0.026471
C	3.424936	-2.956525	0.151252
C	1.619820	0.756390	0.674553
C	-2.190105	-1.861805	-0.421172
C	-3.063656	2.619253	-0.369443
C	-1.905821	-3.199115	0.210664
C	-2.243304	3.827728	0.008985
H	3.446178	-1.720937	-2.318402
H	1.781637	-2.021924	-1.811371
H	2.393459	-0.372542	-1.914466
H	4.713490	-0.687882	1.063465
H	4.213263	0.398582	-0.235703
H	5.196540	-1.009311	-0.602564
H	3.775872	-3.068968	1.178195
H	2.542099	-3.585638	0.023387
H	4.201938	-3.346402	-0.509382
H	2.373911	1.334945	1.208130
H	1.683320	1.004580	-0.385688
H	-3.262873	-1.680127	-0.500860
H	-1.761977	-1.807659	-1.423629
H	-3.061729	2.468848	-1.450976
H	-4.097954	2.741211	-0.051707
H	-2.333215	-3.277336	1.210507
H	-2.346323	-3.984259	-0.403499
H	-0.833806	-3.385014	0.273599
H	-2.210700	3.972894	1.088919
H	-1.221757	3.766804	-0.366255
H	-2.702206	4.713656	-0.431604

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	1.807787
S1	C7	1.843154
S2	C11	1.814946
S2	P4	2.088789
S3	P4	1.928058
P4	O5	1.594268
P4	O6	1.601327
O5	C12	1.441548
O6	C13	1.440122
C7	C10	1.525816
C7	C8	1.522265
C7	C9	1.522131
C8	H16	1.093224
C8	H17	1.090259
C8	H18	1.090425
C9	H19	1.090141
C9	H20	1.091155
C9	H21	1.092639
C10	H22	1.091060
C10	H23	1.091574
C10	H24	1.091867
C11	H25	1.089992
C11	H26	1.090753
C12	H28	1.091396
C12	H27	1.090957
C12	C14	1.506132
C13	H30	1.088854
C13	H29	1.091943
C13	C15	1.508840
C14	H31	1.090170
C14	H33	1.089833
C14	H32	1.089812
C15	H34	1.090135
C15	H36	1.090678
C15	H35	1.089989

Solvation input


CPCM Dielectric	-0.01635812Eh
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	-2042.19880869	Eh
Nuclear Repulsion	1717.60869311	Eh
Electronic Energy	-3759.80750180	Eh
One Electron Energy	-6230.97995117	Eh
Two Electron Energy	2471.17244937	Eh
Potential Energy	-4079.17005344	Eh
Kinetic Energy	2036.97124475	Eh
Virial Ratio	2.00256634
Dispersion correction	-0.017695040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09556	-11.89290	0.20265
y	-9.68611	9.73030	0.04420
z	-5.40348	4.98743	-0.41605
μ [Debye]			1.18164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19880869	Eh
Final Single Point Energy	-2042.21650373
CPCM Dielectric	-0.01635812	Eh
Nuclear Repulsion	1717.60869311	Eh
Dispersion correction	-0.017695040	Eh

Report data

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