Terbufos_CONF133_octanol

Title:	Terbufos_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391529
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_CONF133_octanol
S	2.758521	0.462919	0.735256
S	-0.218493	0.297745	0.971446
S	-1.220518	-0.502438	-2.186194
P	-1.726510	0.224478	-0.475758
O	-2.889756	-0.527729	0.326263
O	-2.325631	1.693470	-0.630310
C	3.208906	-1.139832	-0.066169
C	3.525602	-0.918379	-1.538744
C	4.464821	-1.580145	0.680208
C	2.105791	-2.173828	0.099235
C	1.194579	0.894872	-0.032426
C	-3.019419	-1.962008	0.385641
C	-2.706236	2.520076	0.491932
C	-2.340182	-2.540611	1.601658
C	-1.855156	3.762986	0.519452
H	3.824321	-1.863743	-1.999176
H	2.663115	-0.551421	-2.098077
H	4.342368	-0.208030	-1.671697
H	5.265441	-0.841788	0.604180
H	4.837190	-2.511619	0.248665
H	4.266892	-1.761030	1.737752
H	1.857110	-2.335202	1.148214
H	1.192922	-1.894134	-0.428437
H	2.439551	-3.127663	-0.317477
H	1.141990	1.980598	-0.103318
H	1.118824	0.486956	-1.041568
H	-4.091933	-2.149046	0.413864
H	-2.629052	-2.404808	-0.532988
H	-3.759594	2.763713	0.352065
H	-2.619499	1.974206	1.433594
H	-1.255861	-2.443097	1.552302
H	-2.692288	-2.070037	2.519977
H	-2.573679	-3.604390	1.662287
H	-0.804284	3.525764	0.690182
H	-1.938803	4.327589	-0.409484
H	-2.187352	4.408691	1.333355

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	1.847685
S1	C11	1.794947
S2	C11	1.833328
S2	P4	2.091383
S3	P4	1.926143
P4	O6	1.593979
P4	O5	1.600686
O5	C12	1.441352
O6	C13	1.444841
C7	C8	1.522437
C7	C10	1.520976
C7	C9	1.525869
C8	H18	1.090586
C8	H17	1.091511
C8	H16	1.093135
C9	H20	1.092031
C9	H21	1.091006
C9	H19	1.091762
C10	H24	1.093090
C10	H23	1.090870
C10	H22	1.090065
C11	H25	1.089308
C11	H26	1.091101
C12	H27	1.089067
C12	H28	1.091942
C12	C14	1.508258
C13	C15	1.506625
C13	H29	1.090177
C13	H30	1.091890
C14	H31	1.089815
C14	H32	1.090288
C14	H33	1.090790
C15	H36	1.090746
C15	H34	1.090759
C15	H35	1.090273

Solvation input


CPCM Dielectric	-0.01706367Eh
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	-2042.19923577	Eh
Nuclear Repulsion	1701.23280337	Eh
Electronic Energy	-3743.43203914	Eh
One Electron Energy	-6197.45621088	Eh
Two Electron Energy	2454.02417174	Eh
Potential Energy	-4079.14829383	Eh
Kinetic Energy	2036.94905806	Eh
Virial Ratio	2.00257747
Dispersion correction	-0.018058934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33099	-11.49938	-0.16839
y	-7.18574	6.94470	-0.24104
z	5.48193	-4.31706	1.16487
μ [Debye]			3.05373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19923577	Eh
Final Single Point Energy	-2042.21729471
CPCM Dielectric	-0.01706367	Eh
Nuclear Repulsion	1701.23280337	Eh
Dispersion correction	-0.018058934	Eh

Report data

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