Terbufos_CONF554_octanol

Title:	Terbufos_CONF554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391263
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_CONF554_octanol
S	1.714049	-1.357556	0.538743
S	0.196429	0.940542	1.602561
S	-0.720529	1.163184	-1.682878
P	-1.249870	0.706378	0.114473
O	-1.795712	-0.769228	0.360142
O	-2.445765	1.570261	0.739898
C	3.131551	-1.656316	-0.602506
C	4.437892	-1.217210	0.043379
C	3.119581	-3.169141	-0.805688
C	2.918436	-0.951600	-1.934916
C	1.703267	0.440262	0.729457
C	-2.633844	-1.441587	-0.604806
C	-2.473551	3.008576	0.652783
C	-1.857371	-2.522226	-1.312492
C	-3.890371	3.454396	0.399677
H	4.605484	-1.725576	0.993639
H	5.278325	-1.451069	-0.615505
H	4.461617	-0.141558	0.226601
H	2.187994	-3.506518	-1.263215
H	3.251551	-3.707764	0.134389
H	3.937484	-3.457192	-1.469513
H	2.922891	0.134269	-1.836711
H	3.727443	-1.212863	-2.621551
H	1.976154	-1.245616	-2.397037
H	2.525703	0.794235	1.352230
H	1.743690	0.957565	-0.228782
H	-3.463380	-1.858872	-0.034222
H	-3.051146	-0.729421	-1.319823
H	-2.095703	3.412329	1.593854
H	-1.815556	3.351886	-0.149379
H	-2.530366	-3.077614	-1.966725
H	-1.059480	-2.103972	-1.925785
H	-1.420398	-3.227257	-0.604835
H	-4.563771	3.127814	1.192536
H	-3.922055	4.543738	0.363790
H	-4.262426	3.076938	-0.552922

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	1.844185
S1	C11	1.807937
S2	C11	1.811947
S2	P4	2.088305
S3	P4	1.928560
P4	O5	1.592391
P4	O6	1.602378
O5	C12	1.444180
O6	C13	1.441219
C7	C9	1.526455
C7	C8	1.522008
C7	C10	1.522287
C8	H18	1.091403
C8	H16	1.090650
C8	H17	1.093227
C9	H21	1.092063
C9	H19	1.091333
C9	H20	1.091456
C10	H24	1.089907
C10	H22	1.090310
C10	H23	1.092803
C11	H25	1.090662
C11	H26	1.089706
C12	H27	1.089873
C12	C14	1.507153
C12	H28	1.092049
C13	H29	1.091513
C13	C15	1.506717
C13	H30	1.092833
C14	H33	1.090318
C14	H32	1.089814
C14	H31	1.090596
C15	H35	1.090393
C15	H36	1.090112
C15	H34	1.090298

Solvation input


CPCM Dielectric	-0.01714100Eh
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	-2042.19992271	Eh
Nuclear Repulsion	1705.11704795	Eh
Electronic Energy	-3747.31697066	Eh
One Electron Energy	-6206.02661440	Eh
Two Electron Energy	2458.70964374	Eh
Potential Energy	-4079.15432367	Eh
Kinetic Energy	2036.95440095	Eh
Virial Ratio	2.00257518
Dispersion correction	-0.017327581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34865	-9.00220	0.34645
y	-8.30721	8.52845	0.22124
z	-9.45874	9.24558	-0.21316
μ [Debye]			1.17697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19992271	Eh
Final Single Point Energy	-2042.21725029
CPCM Dielectric	-0.017141	Eh
Nuclear Repulsion	1705.11704795	Eh
Dispersion correction	-0.017327581	Eh

Report data

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