Terbufos_CONF346_octanol

Title:	Terbufos_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391373
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_CONF346_octanol
S	2.148418	0.108083	-0.936867
S	0.064769	-1.751469	0.410766
S	-1.459260	0.044590	-2.058221
P	-1.263775	-0.252747	-0.161591
O	-2.523359	-0.855527	0.617698
O	-0.888120	1.037928	0.706871
C	3.503081	0.049233	0.310821
C	4.091340	1.457537	0.271261
C	2.971352	-0.252009	1.704327
C	4.556353	-0.970081	-0.101083
C	1.366690	-1.505528	-0.850217
C	-3.789135	-0.164843	0.609546
C	-0.597660	2.339285	0.166996
C	-4.863161	-1.139563	1.016706
C	-1.824001	3.216495	0.194228
H	4.459931	1.720567	-0.722117
H	3.360355	2.209581	0.573678
H	4.935018	1.519962	0.961677
H	2.583983	-1.267357	1.788114
H	2.176627	0.436803	1.992031
H	3.782364	-0.153715	2.430760
H	4.969546	-0.744798	-1.084887
H	5.379230	-0.966360	0.618569
H	4.160135	-1.986843	-0.125435
H	0.926800	-1.696598	-1.828422
H	2.094072	-2.296525	-0.665364
H	-3.741615	0.677205	1.304174
H	-3.989389	0.229600	-0.390045
H	0.194141	2.746672	0.795226
H	-0.204533	2.247649	-0.845850
H	-5.824065	-0.623287	1.032162
H	-4.939868	-1.968734	0.312006
H	-4.686100	-1.543012	2.014267
H	-2.603742	2.837358	-0.467747
H	-2.233644	3.308466	1.200887
H	-1.557013	4.217755	-0.147895

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	1.842634
S1	C11	1.795090
S2	P4	2.082976
S2	C11	1.829088
S3	P4	1.929723
P4	O5	1.599121
P4	O6	1.600370
O5	C12	1.441978
O6	C13	1.438528
C7	C9	1.521625
C7	C8	1.526740
C7	C10	1.522514
C8	H17	1.091497
C8	H16	1.091716
C8	H18	1.091954
C9	H21	1.093210
C9	H20	1.090332
C9	H19	1.089957
C10	H24	1.091507
C10	H23	1.093179
C10	H22	1.090574
C11	H26	1.090381
C11	H25	1.089448
C12	H28	1.093101
C12	C14	1.506450
C12	H27	1.092617
C13	H29	1.089764
C13	C15	1.508029
C13	H30	1.090322
C14	H33	1.090527
C14	H31	1.090925
C14	H32	1.090876
C15	H35	1.090701
C15	H36	1.091262
C15	H34	1.090849

Solvation input


CPCM Dielectric	-0.01741844Eh
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	-2042.19917486	Eh
Nuclear Repulsion	1719.47463799	Eh
Electronic Energy	-3761.67381284	Eh
One Electron Energy	-6234.55279026	Eh
Two Electron Energy	2472.87897742	Eh
Potential Energy	-4079.16303429	Eh
Kinetic Energy	2036.96385943	Eh
Virial Ratio	2.00257016
Dispersion correction	-0.017912882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.41564	-8.82636	0.58928
y	9.33035	-8.64263	0.68772
z	9.61043	-8.38962	1.22080
μ [Debye]			3.86367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19917486	Eh
Final Single Point Energy	-2042.21708774
CPCM Dielectric	-0.01741844	Eh
Nuclear Repulsion	1719.47463799	Eh
Dispersion correction	-0.017912882	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License