Terbufos_CONF558_octanol

Title:	Terbufos_CONF558_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391259
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_CONF558_octanol
S	2.488181	-1.808567	0.501240
S	-0.035358	-1.085877	-0.999161
S	-2.658263	0.665944	-2.013856
P	-1.491020	0.307114	-0.525346
O	-2.200193	-0.168713	0.834939
O	-0.602679	1.518402	0.022048
C	3.377589	-0.189364	0.483693
C	3.085268	0.595223	-0.786842
C	3.034187	0.634100	1.716149
C	4.848075	-0.598095	0.522344
C	0.750820	-1.389026	0.640547
C	-3.399342	-0.964143	0.845597
C	-1.205257	2.776411	0.399337
C	-3.166188	-2.392982	0.419275
C	-0.553067	3.889305	-0.379281
H	3.707673	1.493715	-0.812307
H	3.303524	0.010797	-1.680911
H	2.045988	0.916534	-0.840282
H	2.000331	0.982823	1.708537
H	3.665029	1.525911	1.746760
H	3.200729	0.074448	2.637154
H	5.123902	-1.212821	-0.336564
H	5.473930	0.296287	0.499767
H	5.094376	-1.151156	1.430429
H	0.255863	-2.246038	1.094004
H	0.603249	-0.536440	1.299864
H	-3.750543	-0.921103	1.875755
H	-4.152685	-0.487385	0.214965
H	-2.282478	2.761968	0.217095
H	-1.051210	2.894616	1.472156
H	-4.091861	-2.953583	0.556476
H	-2.889733	-2.470253	-0.632250
H	-2.393920	-2.874331	1.020268
H	0.524674	3.914988	-0.214180
H	-0.739371	3.789128	-1.448731
H	-0.963014	4.846446	-0.054852

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	1.847477
S1	C11	1.792720
S2	P4	2.069753
S2	C11	1.843534
S3	P4	1.925325
P4	O6	1.598752
P4	O5	1.606148
O5	C12	1.439021
O6	C13	1.445003
C7	C10	1.526723
C7	C8	1.521607
C7	C9	1.521501
C8	H16	1.093309
C8	H18	1.089128
C8	H17	1.090206
C9	H21	1.090503
C9	H20	1.092806
C9	H19	1.091111
C10	H24	1.091402
C10	H22	1.091646
C10	H23	1.091844
C11	H25	1.088612
C11	H26	1.087832
C12	H27	1.089229
C12	H28	1.092026
C12	C14	1.509202
C13	H30	1.090249
C13	H29	1.092623
C13	C15	1.506695
C14	H31	1.090857
C14	H32	1.090001
C14	H33	1.090545
C15	H35	1.090169
C15	H36	1.090610
C15	H34	1.090616

Solvation input


CPCM Dielectric	-0.01759435Eh
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	-2042.19994930	Eh
Nuclear Repulsion	1703.47079869	Eh
Electronic Energy	-3745.67074799	Eh
One Electron Energy	-6201.87635903	Eh
Two Electron Energy	2456.20561104	Eh
Potential Energy	-4079.15450198	Eh
Kinetic Energy	2036.95455268	Eh
Virial Ratio	2.00257512
Dispersion correction	-0.018475235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42366	-13.18439	0.23928
y	8.14102	-7.43000	0.71102
z	11.45285	-9.28181	2.17103
μ [Debye]			5.83850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1999493	Eh
Final Single Point Energy	-2042.21842454
CPCM Dielectric	-0.01759435	Eh
Nuclear Repulsion	1703.47079869	Eh
Dispersion correction	-0.018475235	Eh

Report data

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