Terbufos_CONF134_octanol

Title:	Terbufos_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391528
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_CONF134_octanol
S	2.770572	0.197892	1.087599
S	-0.242096	0.195256	1.118071
S	-0.814166	0.006280	-2.244561
P	-1.550029	0.381920	-0.503529
O	-2.773295	-0.526661	-0.015130
O	-2.175295	1.846861	-0.452203
C	3.120826	-1.184326	-0.085905
C	1.977304	-2.187620	-0.134051
C	3.419419	-0.641670	-1.476036
C	4.368582	-1.839499	0.499499
C	1.282036	0.967734	0.448131
C	-2.884408	-1.938188	-0.287687
C	-2.744505	2.428437	0.741516
C	-2.236815	-2.779686	0.783486
C	-1.960531	3.652990	1.134692
H	2.273450	-3.043692	-0.746238
H	1.722892	-2.558240	0.859121
H	1.079110	-1.763940	-0.583929
H	2.550176	-0.162664	-1.929257
H	3.708243	-1.462655	-2.137330
H	4.236518	0.080078	-1.460381
H	4.189675	-2.234387	1.500837
H	4.670761	-2.675056	-0.135290
H	5.209464	-1.145502	0.550926
H	1.300261	2.013268	0.751727
H	1.250895	0.936530	-0.641641
H	-3.955327	-2.131186	-0.337652
H	-2.459946	-2.154858	-1.270264
H	-3.776980	2.679881	0.498143
H	-2.768253	1.706926	1.560687
H	-2.458231	-3.829547	0.586286
H	-1.152728	-2.668398	0.797191
H	-2.625232	-2.538409	1.773331
H	-0.937149	3.400844	1.414711
H	-1.930791	4.386622	0.328724
H	-2.436548	4.123409	1.995888

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	1.846704
S1	C11	1.793688
S2	C11	1.835353
S2	P4	2.091678
S3	P4	1.927120
P4	O6	1.593626
P4	O5	1.600135
O5	C12	1.441888
O6	C13	1.444713
C7	C9	1.521873
C7	C8	1.522025
C7	C10	1.526055
C8	H17	1.090172
C8	H18	1.090251
C8	H16	1.093314
C9	H21	1.090328
C9	H19	1.091073
C9	H20	1.093044
C10	H22	1.091156
C10	H23	1.091982
C10	H24	1.091494
C11	H25	1.088873
C11	H26	1.090663
C12	H28	1.092049
C12	H27	1.089317
C12	C14	1.508280
C13	C15	1.506231
C13	H29	1.090165
C13	H30	1.091871
C14	H32	1.089870
C14	H33	1.090356
C14	H31	1.090927
C15	H36	1.090663
C15	H34	1.090550
C15	H35	1.090268

Solvation input


CPCM Dielectric	-0.01650061Eh
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	-2042.19816446	Eh
Nuclear Repulsion	1711.84903888	Eh
Electronic Energy	-3754.04720334	Eh
One Electron Energy	-6218.75243750	Eh
Two Electron Energy	2464.70523417	Eh
Potential Energy	-4079.15052005	Eh
Kinetic Energy	2036.95235560	Eh
Virial Ratio	2.00257532
Dispersion correction	-0.018642646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27790	-9.75653	-0.47863
y	-8.44754	8.04451	-0.40303
z	3.70306	-2.69507	1.00799
μ [Debye]			3.01561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19816446	Eh
Final Single Point Energy	-2042.2168071
CPCM Dielectric	-0.01650061	Eh
Nuclear Repulsion	1711.84903888	Eh
Dispersion correction	-0.018642646	Eh

Report data

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