Terbufos_CONF159_octanol

Title:	Terbufos_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391514
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_CONF159_octanol
S	1.802052	-1.213745	0.604754
S	0.093522	0.997758	1.618591
S	-0.779597	0.984864	-1.694172
P	-1.259702	0.496456	0.108222
O	-1.530421	-1.050138	0.392429
O	-2.589122	1.162347	0.705654
C	3.266763	-1.384706	-0.498868
C	4.496866	-0.769100	0.150402
C	3.440973	-2.892321	-0.646193
C	2.995650	-0.758353	-1.858927
C	1.662318	0.576355	0.811499
C	-1.930868	-1.972208	-0.637505
C	-3.114697	2.423074	0.249078
C	-3.377255	-1.801323	-1.028911
C	-2.294407	3.606002	0.699575
H	4.687037	-1.196022	1.134750
H	5.377206	-0.952918	-0.470698
H	4.403567	0.311433	0.262007
H	2.569969	-3.356919	-1.111169
H	3.614103	-3.379543	0.314374
H	4.303715	-3.099751	-1.282803
H	2.862715	0.321403	-1.801033
H	3.844295	-0.940508	-2.522881
H	2.107571	-1.182885	-2.324775
H	2.433040	0.972106	1.474282
H	1.719457	1.102488	-0.141451
H	-1.270854	-1.862590	-1.499970
H	-1.757284	-2.958040	-0.208824
H	-3.206807	2.402704	-0.838544
H	-4.119000	2.467878	0.667801
H	-3.561472	-0.837943	-1.505393
H	-3.646778	-2.577936	-1.745556
H	-4.039581	-1.897924	-0.168512
H	-1.306549	3.620950	0.239046
H	-2.809268	4.520591	0.402098
H	-2.176664	3.627732	1.782993

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	1.841898
S1	C11	1.807409
S2	C11	1.813863
S2	P4	2.088955
S3	P4	1.928125
P4	O5	1.595624
P4	O6	1.602402
O5	C12	1.439213
O6	C13	1.440182
C7	C9	1.524781
C7	C8	1.521077
C7	C10	1.521703
C8	H17	1.092956
C8	H18	1.090281
C8	H16	1.089664
C9	H21	1.092073
C9	H19	1.091193
C9	H20	1.090893
C10	H23	1.092801
C10	H22	1.089448
C10	H24	1.089002
C11	H25	1.090831
C11	H26	1.090043
C12	H28	1.088928
C12	C14	1.508123
C12	H27	1.091550
C13	H30	1.089018
C13	H29	1.091705
C13	C15	1.508357
C14	H31	1.090446
C14	H32	1.090573
C14	H33	1.090089
C15	H36	1.090014
C15	H35	1.090893
C15	H34	1.090034

Solvation input


CPCM Dielectric	-0.01642738Eh
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	-2042.19823070	Eh
Nuclear Repulsion	1722.49812641	Eh
Electronic Energy	-3764.69635711	Eh
One Electron Energy	-6240.79548813	Eh
Two Electron Energy	2476.09913102	Eh
Potential Energy	-4079.18223212	Eh
Kinetic Energy	2036.98400142	Eh
Virial Ratio	2.00255978
Dispersion correction	-0.017760447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26123	-9.92787	0.33336
y	-5.13419	5.26948	0.13529
z	-8.55795	8.16658	-0.39137
μ [Debye]			1.35122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1982307	Eh
Final Single Point Energy	-2042.21599115
CPCM Dielectric	-0.01642738	Eh
Nuclear Repulsion	1722.49812641	Eh
Dispersion correction	-0.017760447	Eh

Report data

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