Terbufos_CONF255_octanol

Title:	Terbufos_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391447
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_CONF255_octanol
S	2.293683	0.001761	-0.960870
S	0.093626	-0.936412	0.994472
S	-1.389908	0.117281	-1.901548
P	-1.549889	-0.114147	0.006454
O	-2.681224	-1.118529	0.525393
O	-1.932501	1.204506	0.835182
C	3.786375	-0.135606	0.113700
C	4.542789	-1.422159	-0.192696
C	4.632408	1.074237	-0.276109
C	3.422413	-0.064499	1.589805
C	1.231618	-1.324126	-0.385904
C	-4.073596	-0.838579	0.258083
C	-1.538273	2.529997	0.441697
C	-4.816181	-2.146405	0.173684
C	-0.095292	2.827221	0.765947
H	3.955590	-2.312741	0.040531
H	4.834424	-1.475645	-1.242460
H	5.452117	-1.472914	0.412431
H	5.564860	1.067289	0.293031
H	4.119463	2.014085	-0.062265
H	4.895380	1.064067	-1.335814
H	2.851428	0.834190	1.825994
H	2.844427	-0.931043	1.916411
H	4.336922	-0.049750	2.189175
H	0.642267	-1.672919	-1.233763
H	1.818563	-2.175878	-0.037496
H	-4.461965	-0.216336	1.066349
H	-4.175287	-0.281709	-0.677302
H	-1.736348	2.666950	-0.623836
H	-2.205539	3.192844	0.992103
H	-5.876095	-1.945861	0.013454
H	-4.460709	-2.755083	-0.658190
H	-4.721959	-2.723338	1.094496
H	0.106023	3.876188	0.543497
H	0.122604	2.661060	1.821379
H	0.591721	2.223758	0.171224

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	1.844370
S1	C11	1.793473
S2	P4	2.086490
S2	C11	1.830515
S3	P4	1.928633
P4	O6	1.603754
P4	O5	1.599375
O5	C12	1.445173
O6	C13	1.437767
C7	C9	1.526906
C7	C10	1.521976
C7	C8	1.523568
C8	H17	1.090833
C8	H16	1.091940
C8	H18	1.093450
C9	H19	1.092445
C9	H21	1.091894
C9	H20	1.091859
C10	H24	1.093521
C10	H22	1.090620
C10	H23	1.091622
C11	H26	1.091501
C11	H25	1.089888
C12	H27	1.091472
C12	H28	1.093339
C12	C14	1.506308
C13	C15	1.508534
C13	H29	1.092406
C13	H30	1.089751
C14	H32	1.090350
C14	H31	1.090555
C14	H33	1.090699
C15	H36	1.090802
C15	H35	1.090424
C15	H34	1.091029

Solvation input


CPCM Dielectric	-0.01703017Eh
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	-2042.19867828	Eh
Nuclear Repulsion	1696.21013921	Eh
Electronic Energy	-3738.40881749	Eh
One Electron Energy	-6188.08074198	Eh
Two Electron Energy	2449.67192449	Eh
Potential Energy	-4079.14413471	Eh
Kinetic Energy	2036.94545643	Eh
Virial Ratio	2.00257897
Dispersion correction	-0.017273860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24212	-13.89005	0.35206
y	2.96558	-2.75887	0.20671
z	6.27065	-5.15778	1.11287
μ [Debye]			3.01304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19867828	Eh
Final Single Point Energy	-2042.21595214
CPCM Dielectric	-0.01703017	Eh
Nuclear Repulsion	1696.21013921	Eh
Dispersion correction	-0.017273860	Eh

Report data

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