Terbufos_CONF170_octanol

Title:	Terbufos_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391506
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_CONF170_octanol
S	2.001545	0.346358	-0.962248
S	-0.026061	-1.333427	0.657609
S	-1.705993	0.442317	-1.695096
P	-1.579397	-0.014134	0.173530
O	-2.840938	-0.739332	0.835346
O	-1.509869	1.177120	1.234333
C	3.542995	0.064296	0.012997
C	3.236945	-0.400791	1.428810
C	4.434235	-0.941622	-0.702436
C	4.212410	1.435140	0.044706
C	1.084538	-1.185521	-0.786350
C	-3.522637	-1.804884	0.144584
C	-0.368656	2.041027	1.389222
C	-4.872487	-1.338407	-0.337911
C	-0.329262	3.157045	0.375393
H	4.165930	-0.450721	2.002586
H	2.560316	0.280868	1.944604
H	2.795816	-1.397885	1.451358
H	4.701757	-0.599173	-1.702520
H	3.957228	-1.918768	-0.797391
H	5.358847	-1.089699	-0.138507
H	4.414594	1.815149	-0.958614
H	3.601743	2.171097	0.570354
H	5.169230	1.362765	0.566122
H	0.486877	-1.316798	-1.687241
H	1.753731	-2.044220	-0.716770
H	-2.921784	-2.174410	-0.690057
H	-3.619264	-2.618249	0.863462
H	-0.461656	2.440746	2.398375
H	0.549864	1.450466	1.348740
H	-4.779578	-0.550226	-1.085244
H	-5.399553	-2.175720	-0.797203
H	-5.486684	-0.969473	0.484001
H	0.483697	3.835540	0.638507
H	-0.143499	2.789516	-0.632190
H	-1.255472	3.732661	0.373761

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	1.845733
S1	C11	1.794017
S2	P4	2.094688
S2	C11	1.827655
S3	P4	1.927729
P4	O6	1.596629
P4	O5	1.598561
O5	C12	1.441273
O6	C13	1.439685
C7	C8	1.521348
C7	C10	1.525888
C7	C9	1.522506
C8	H17	1.090197
C8	H16	1.093035
C8	H18	1.090550
C9	H21	1.093092
C9	H20	1.091497
C9	H19	1.090416
C10	H24	1.092070
C10	H22	1.091758
C10	H23	1.091262
C11	H25	1.089053
C11	H26	1.090882
C12	H28	1.089810
C12	H27	1.092794
C12	C14	1.507480
C13	H29	1.089410
C13	C15	1.508276
C13	H30	1.092740
C14	H31	1.090123
C14	H32	1.090798
C14	H33	1.090362
C15	H34	1.091094
C15	H35	1.088489
C15	H36	1.090505

Solvation input


CPCM Dielectric	-0.01756845Eh
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	-2042.19713519	Eh
Nuclear Repulsion	1723.16138814	Eh
Electronic Energy	-3765.35852333	Eh
One Electron Energy	-6241.68490554	Eh
Two Electron Energy	2476.32638221	Eh
Potential Energy	-4079.16801511	Eh
Kinetic Energy	2036.97087992	Eh
Virial Ratio	2.00256570
Dispersion correction	-0.018313648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59375	-15.13768	1.45607
y	2.18773	-3.06252	-0.87479
z	3.37265	-2.50658	0.86607
μ [Debye]			4.84642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19713519	Eh
Final Single Point Energy	-2042.21544884
CPCM Dielectric	-0.01756845	Eh
Nuclear Repulsion	1723.16138814	Eh
Dispersion correction	-0.018313648	Eh

Report data

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