Terbufos_CONF32_octanol

Title:	Terbufos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391391
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_CONF32_octanol
S	2.147543	-0.262680	-0.992394
S	-0.005962	-1.584018	0.822872
S	-1.527053	-0.135043	-1.846396
P	-1.208376	-0.066984	0.054011
O	-2.487096	-0.197000	1.010205
O	-0.554219	1.265575	0.637263
C	3.482499	-0.077651	0.266006
C	4.330970	1.064451	-0.289124
C	2.920808	0.312137	1.626225
C	4.313437	-1.347472	0.368856
C	1.225699	-1.729703	-0.524517
C	-3.518127	-1.172675	0.758753
C	-0.613424	2.529370	-0.050987
C	-4.761461	-0.494538	0.242291
C	-1.970757	3.178308	0.057663
H	5.156126	1.270887	0.395516
H	4.759991	0.820069	-1.262222
H	3.753024	1.984914	-0.393463
H	2.316917	1.217889	1.567011
H	3.744005	0.503036	2.320009
H	2.304086	-0.475245	2.057839
H	5.168285	-1.174584	1.027528
H	3.747481	-2.177018	0.795857
H	4.697131	-1.659704	-0.603139
H	0.700303	-2.056776	-1.421413
H	1.883675	-2.544886	-0.222467
H	-3.169816	-1.932932	0.055284
H	-3.704223	-1.668421	1.711639
H	0.150561	3.140708	0.427626
H	-0.324280	2.390774	-1.094307
H	-4.581822	-0.013799	-0.719795
H	-5.547673	-1.238361	0.105736
H	-5.129068	0.254568	0.944954
H	-2.740287	2.604529	-0.459965
H	-2.272280	3.308581	1.097232
H	-1.929966	4.165618	-0.404883

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	1.843886
S1	C11	1.794676
S2	P4	2.082868
S2	C11	1.831303
S3	P4	1.928143
P4	O5	1.601979
P4	O6	1.594935
O5	C12	1.441595
O6	C13	1.440268
C7	C8	1.527242
C7	C9	1.522376
C7	C10	1.521013
C8	H16	1.091893
C8	H17	1.091193
C8	H18	1.091861
C9	H20	1.093358
C9	H19	1.090219
C9	H21	1.089315
C10	H23	1.091230
C10	H22	1.092934
C10	H24	1.090635
C11	H26	1.090271
C11	H25	1.089697
C12	C14	1.507475
C12	H28	1.090132
C12	H27	1.092785
C13	H29	1.089256
C13	C15	1.508403
C13	H30	1.091481
C14	H31	1.090408
C14	H32	1.090894
C14	H33	1.090885
C15	H35	1.090225
C15	H36	1.091052
C15	H34	1.090568

Solvation input


CPCM Dielectric	-0.01633323Eh
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	-2042.19854172	Eh
Nuclear Repulsion	1730.92291822	Eh
Electronic Energy	-3773.12145995	Eh
One Electron Energy	-6257.65415553	Eh
Two Electron Energy	2484.53269559	Eh
Potential Energy	-4079.16865572	Eh
Kinetic Energy	2036.97011399	Eh
Virial Ratio	2.00256677
Dispersion correction	-0.018137986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94676	-8.46046	0.48630
y	7.38454	-7.44457	-0.06003
z	5.66679	-4.69907	0.96772
μ [Debye]			2.75709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19854172	Eh
Final Single Point Energy	-2042.21667971
CPCM Dielectric	-0.01633323	Eh
Nuclear Repulsion	1730.92291822	Eh
Dispersion correction	-0.018137986	Eh

Report data

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