Terbufos_CONF325_octanol

Title:	Terbufos_CONF325_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391386
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_CONF325_octanol
S	1.796488	-1.590382	0.665998
S	-0.224917	0.346249	1.703973
S	-0.085989	2.126267	-1.199547
P	-1.035138	0.802298	-0.174119
O	-1.237954	-0.538875	-1.001823
O	-2.524244	1.166904	0.283422
C	3.177987	-1.382179	-0.538603
C	3.523066	-2.809529	-0.953017
C	2.711476	-0.584563	-1.747841
C	4.377598	-0.724077	0.127330
C	1.522858	0.089622	1.284439
C	-1.756717	-1.781548	-0.483426
C	-2.883406	2.457440	0.815507
C	-3.252144	-1.889756	-0.654948
C	-4.270101	2.805798	0.340751
H	2.669513	-3.321969	-1.400736
H	4.320717	-2.788562	-1.698674
H	3.873685	-3.405416	-0.108900
H	1.860404	-1.061461	-2.235084
H	3.520743	-0.509700	-2.479035
H	2.416947	0.432503	-1.487822
H	4.162401	0.296387	0.448502
H	4.712271	-1.289765	0.997584
H	5.210517	-0.670227	-0.578508
H	2.068731	0.268065	2.210610
H	1.830004	0.847418	0.562115
H	-1.245833	-2.556735	-1.052497
H	-1.468980	-1.901790	0.562620
H	-2.841362	2.403230	1.904684
H	-2.163229	3.209769	0.486448
H	-3.560409	-2.899289	-0.379237
H	-3.794805	-1.194170	-0.016519
H	-3.553081	-1.723989	-1.689683
H	-4.311125	2.883540	-0.745995
H	-5.005619	2.069803	0.667017
H	-4.557961	3.771514	0.757358

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	1.844709
S1	C11	1.811010
S2	P4	2.095631
S2	C11	1.815650
S3	P4	1.924910
P4	O6	1.599912
P4	O5	1.589016
O5	C12	1.442944
O6	C13	1.441386
C7	C10	1.521720
C7	C8	1.525826
C7	C9	1.521867
C8	H17	1.092104
C8	H16	1.091604
C8	H18	1.091123
C9	H20	1.093235
C9	H21	1.090312
C9	H19	1.090487
C10	H22	1.091241
C10	H24	1.093097
C10	H23	1.090574
C11	H26	1.091030
C11	H25	1.089776
C12	H28	1.091542
C12	H27	1.088926
C12	C14	1.509116
C13	H29	1.091335
C13	C15	1.506542
C13	H30	1.092215
C14	H33	1.090284
C14	H32	1.088996
C14	H31	1.090963
C15	H35	1.090470
C15	H34	1.090295
C15	H36	1.090428

Solvation input


CPCM Dielectric	-0.01661105Eh
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	-2042.19848054	Eh
Nuclear Repulsion	1713.13704108	Eh
Electronic Energy	-3755.33552161	Eh
One Electron Energy	-6221.73505395	Eh
Two Electron Energy	2466.39953234	Eh
Potential Energy	-4079.15463339	Eh
Kinetic Energy	2036.95615285	Eh
Virial Ratio	2.00257361
Dispersion correction	-0.018045691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88311	-4.99085	-0.10774
y	-8.09000	7.53200	-0.55801
z	-4.42123	5.26347	0.84224
μ [Debye]			2.58259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19848054	Eh
Final Single Point Energy	-2042.21652623
CPCM Dielectric	-0.01661105	Eh
Nuclear Repulsion	1713.13704108	Eh
Dispersion correction	-0.018045691	Eh

Report data

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