Terbufos_CONF25_octanol

Title:	Terbufos_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391448
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_CONF25_octanol
S	2.118483	0.180243	-0.954146
S	-0.153714	-1.083788	0.757147
S	-1.862886	0.342827	-1.819471
P	-1.708745	0.159932	0.093826
O	-2.975049	-0.433283	0.866988
O	-1.593241	1.495356	0.964078
C	3.548219	-0.175568	0.159739
C	4.087038	-1.579093	-0.075422
C	4.590994	0.859284	-0.255920
C	3.175348	0.020776	1.622562
C	0.963400	-1.165027	-0.686820
C	-3.898291	-1.356971	0.262493
C	-0.402705	2.298911	1.038436
C	-3.330975	-2.745240	0.092274
C	-0.259759	3.247419	-0.125863
H	4.320662	-1.753059	-1.126285
H	5.005449	-1.718510	0.499962
H	3.390869	-2.352095	0.253042
H	4.225695	1.880401	-0.130739
H	4.898670	0.732029	-1.294984
H	5.479874	0.750523	0.369060
H	4.056758	-0.131146	2.251444
H	2.801000	1.027908	1.809726
H	2.415393	-0.687557	1.952549
H	0.345924	-1.231604	-1.583255
H	1.479664	-2.119427	-0.590451
H	-4.750453	-1.371279	0.940601
H	-4.239336	-0.955124	-0.693836
H	-0.498837	2.848486	1.974186
H	0.476702	1.654522	1.122266
H	-2.959229	-3.150625	1.033372
H	-4.124932	-3.403225	-0.264040
H	-2.526156	-2.775463	-0.642323
H	0.590956	3.903619	0.063141
H	-0.073978	2.724002	-1.062377
H	-1.144212	3.873963	-0.245292

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	1.847021
S1	C11	1.793162
S2	P4	2.098799
S2	C11	1.827453
S3	P4	1.928190
P4	O5	1.597877
P4	O6	1.598135
O5	C12	1.439093
O6	C13	1.438265
C7	C8	1.521680
C7	C10	1.522312
C7	C9	1.526784
C8	H16	1.090485
C8	H18	1.090904
C8	H17	1.092695
C9	H20	1.091106
C9	H19	1.091693
C9	H21	1.092033
C10	H22	1.093369
C10	H23	1.090634
C10	H24	1.090027
C11	H26	1.089355
C11	H25	1.090553
C12	C14	1.509342
C12	H27	1.089135
C12	H28	1.091951
C13	H30	1.093445
C13	H29	1.089450
C13	C15	1.508540
C14	H31	1.090045
C14	H33	1.090082
C14	H32	1.090996
C15	H35	1.088824
C15	H36	1.090448
C15	H34	1.090888

Solvation input


CPCM Dielectric	-0.01663156Eh
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	-2042.19629267	Eh
Nuclear Repulsion	1720.27508165	Eh
Electronic Energy	-3762.47137432	Eh
One Electron Energy	-6235.85729949	Eh
Two Electron Energy	2473.38592517	Eh
Potential Energy	-4079.15625338	Eh
Kinetic Energy	2036.95996071	Eh
Virial Ratio	2.00257066
Dispersion correction	-0.018495185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54895	-18.26731	1.28163
y	-1.87064	1.01379	-0.85685
z	4.57012	-3.56636	1.00376
μ [Debye]			4.67601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19629267	Eh
Final Single Point Energy	-2042.21478785
CPCM Dielectric	-0.01663156	Eh
Nuclear Repulsion	1720.27508165	Eh
Dispersion correction	-0.018495185	Eh

Report data

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