Terbufos_CONF556_octanol

Title:	Terbufos_CONF556_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391261
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_CONF556_octanol
S	1.619807	-1.535744	-0.115757
S	-0.153407	0.005835	1.691985
S	-0.215871	1.869893	-1.187241
P	-1.236847	0.934886	0.153267
O	-2.278484	-0.144219	-0.408484
O	-2.194298	1.802095	1.092542
C	3.340624	-1.418732	-0.768103
C	4.349594	-1.591782	0.359558
C	3.447717	-2.579885	-1.752241
C	3.559070	-0.098743	-1.495874
C	1.509051	-0.107241	0.984381
C	-1.912666	-1.144716	-1.380354
C	-3.306897	2.532942	0.529478
C	-2.071339	-2.520298	-0.784042
C	-3.650736	3.663493	1.463148
H	5.365835	-1.583493	-0.043380
H	4.289161	-0.785403	1.093179
H	4.204207	-2.537472	0.884098
H	2.738922	-2.479064	-2.575617
H	3.273753	-3.543281	-1.268525
H	4.451540	-2.603093	-2.180715
H	2.823948	0.049332	-2.289147
H	3.509124	0.759684	-0.822714
H	4.553098	-0.090494	-1.951952
H	2.172780	-0.206055	1.844149
H	1.738496	0.826906	0.472645
H	-2.575761	-1.006023	-2.234787
H	-0.889089	-0.986907	-1.727818
H	-3.038929	2.917685	-0.458232
H	-4.150405	1.850267	0.411943
H	-1.404224	-2.669934	0.064915
H	-3.096017	-2.701671	-0.457954
H	-1.824144	-3.268659	-1.538352
H	-4.510842	4.202961	1.066275
H	-3.916395	3.299024	2.455737
H	-2.826087	4.369766	1.558200

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	1.844033
S1	C11	1.806431
S2	C11	1.810319
S2	P4	2.098721
S3	P4	1.927068
P4	O6	1.597185
P4	O5	1.601574
O5	C12	1.441995
O6	C13	1.445356
C7	C10	1.523069
C7	C9	1.525868
C7	C8	1.523019
C8	H16	1.093240
C8	H18	1.091150
C8	H17	1.091833
C9	H21	1.091691
C9	H19	1.091102
C9	H20	1.091960
C10	H24	1.093694
C10	H23	1.092033
C10	H22	1.091610
C11	H26	1.089564
C11	H25	1.090643
C12	C14	1.507644
C12	H27	1.090407
C12	H28	1.092403
C13	H29	1.093346
C13	H30	1.091497
C13	C15	1.506025
C14	H31	1.090028
C14	H32	1.090502
C14	H33	1.090932
C15	H34	1.090099
C15	H36	1.089909
C15	H35	1.090250

Solvation input


CPCM Dielectric	-0.01603802Eh
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	-2042.19882545	Eh
Nuclear Repulsion	1696.07203255	Eh
Electronic Energy	-3738.27085800	Eh
One Electron Energy	-6187.72055633	Eh
Two Electron Energy	2449.44969833	Eh
Potential Energy	-4079.13433861	Eh
Kinetic Energy	2036.93551316	Eh
Virial Ratio	2.00258394
Dispersion correction	-0.017270192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93061	-10.65265	0.27796
y	-7.98488	7.51481	-0.47007
z	-6.46583	6.26679	-0.19905
μ [Debye]			1.47740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19882545	Eh
Final Single Point Energy	-2042.21609564
CPCM Dielectric	-0.01603802	Eh
Nuclear Repulsion	1696.07203255	Eh
Dispersion correction	-0.017270192	Eh

Report data

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