Terbufos_CONF425_octanol

Title:	Terbufos_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391331
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_CONF425_octanol
S	1.858977	-0.482084	1.207091
S	0.165819	0.209803	-1.288179
S	-3.085103	-0.141060	-1.549377
P	-1.678990	0.379448	-0.341667
O	-1.581678	-0.376994	1.059145
O	-1.736308	1.862356	0.261118
C	3.390058	-1.179055	0.449500
C	4.508957	-0.147405	0.480286
C	3.742400	-2.359746	1.350776
C	3.136963	-1.661422	-0.970991
C	1.316824	0.763222	0.032297
C	-2.075068	-1.716324	1.249754
C	-1.750565	3.005905	-0.611280
C	-1.239276	-2.768839	0.564064
C	-2.200069	4.201766	0.187764
H	4.717973	0.185403	1.497645
H	5.426515	-0.580374	0.072821
H	4.276561	0.733214	-0.121150
H	2.963194	-3.123682	1.341446
H	3.903656	-2.050115	2.385210
H	4.666935	-2.822808	0.999500
H	4.034587	-2.153925	-1.354164
H	2.316502	-2.377489	-1.016052
H	2.911380	-0.840607	-1.653512
H	0.849196	1.570963	0.594293
H	2.167030	1.206130	-0.487640
H	-2.063888	-1.858850	2.329628
H	-3.113722	-1.766029	0.916629
H	-0.747744	3.160402	-1.017558
H	-2.428212	2.824210	-1.449494
H	-1.632854	-3.751245	0.829054
H	-1.279099	-2.681777	-0.522112
H	-0.197571	-2.721442	0.879080
H	-3.208769	4.063888	0.578012
H	-1.527163	4.405483	1.021088
H	-2.207870	5.080346	-0.457780

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	C11	1.795789
S1	C7	1.844972
S2	C11	1.837047
S2	P4	2.080381
S3	P4	1.925265
P4	O6	1.601765
P4	O5	1.594976
O5	C12	1.439990
O6	C13	1.438397
C7	C10	1.521358
C7	C9	1.526589
C7	C8	1.522230
C8	H16	1.090627
C8	H18	1.091432
C8	H17	1.093345
C9	H21	1.092056
C9	H20	1.091755
C9	H19	1.091259
C10	H24	1.091082
C10	H23	1.089926
C10	H22	1.093211
C11	H26	1.090574
C11	H25	1.089477
C12	H27	1.089296
C12	H28	1.091900
C12	C14	1.508810
C13	C15	1.506854
C13	H29	1.092969
C13	H30	1.093079
C14	H33	1.089326
C14	H32	1.090387
C14	H31	1.090983
C15	H34	1.090312
C15	H35	1.090290
C15	H36	1.090271

Solvation input


CPCM Dielectric	-0.01865217Eh
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	-2042.20099228	Eh
Nuclear Repulsion	1706.35684859	Eh
Electronic Energy	-3748.55784087	Eh
One Electron Energy	-6207.84137873	Eh
Two Electron Energy	2459.28353786	Eh
Potential Energy	-4079.15281046	Eh
Kinetic Energy	2036.95181818	Eh
Virial Ratio	2.00257698
Dispersion correction	-0.017978282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93030	-18.91605	2.01425
y	-3.35153	3.79711	0.44559
z	5.63337	-5.17972	0.45366
μ [Debye]			5.36889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20099228	Eh
Final Single Point Energy	-2042.21897056
CPCM Dielectric	-0.01865217	Eh
Nuclear Repulsion	1706.35684859	Eh
Dispersion correction	-0.017978282	Eh

Report data

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