Terbufos_CONF166_water

Title:	Terbufos_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391142
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_CONF166_water
S	2.110577	0.390718	-0.792766
S	-0.208624	-1.635280	-0.311805
S	-1.521668	0.954716	-2.099382
P	-1.384477	0.086419	-0.386602
O	-2.797934	-0.464747	0.119634
O	-0.826841	0.975239	0.823815
C	3.253193	-0.157950	0.544432
C	2.499769	-0.810116	1.694173
C	4.311342	-1.100648	-0.011568
C	3.901609	1.140176	1.017807
C	1.235292	-1.088516	-1.300871
C	-3.018143	-1.062185	1.420383
C	-0.659504	2.403503	0.753139
C	-3.292966	-2.537879	1.285396
C	-1.957084	3.133045	0.991889
H	3.193266	-0.995742	2.518042
H	1.697366	-0.172218	2.064352
H	2.066377	-1.768688	1.411330
H	5.006980	-1.382420	0.782875
H	4.885299	-0.630674	-0.810794
H	3.878473	-2.023381	-0.400567
H	3.164553	1.833109	1.426929
H	4.622779	0.917374	1.806424
H	4.437757	1.646077	0.213195
H	0.888404	-0.909504	-2.317577
H	1.893397	-1.957341	-1.332479
H	-2.170976	-0.879711	2.083661
H	-3.878900	-0.545020	1.842366
H	0.072056	2.638173	1.525144
H	-0.225856	2.672852	-0.210652
H	-2.424940	-3.087401	0.921259
H	-3.550649	-2.939688	2.265612
H	-4.130856	-2.729320	0.615607
H	-2.400700	2.860400	1.949508
H	-1.766177	4.206774	1.005958
H	-2.682408	2.935085	0.202106

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	1.842473
S1	C11	1.792325
S2	P4	2.086258
S2	C11	1.833602
S3	P4	1.925195
P4	O6	1.601895
P4	O5	1.599350
O5	C12	1.448231
O6	C13	1.439769
C7	C8	1.521471
C7	C10	1.526322
C7	C9	1.522332
C8	H17	1.089861
C8	H16	1.092774
C8	H18	1.089353
C9	H19	1.092908
C9	H21	1.090932
C9	H20	1.090442
C10	H22	1.091233
C10	H23	1.091624
C10	H24	1.091234
C11	H26	1.090394
C11	H25	1.089067
C12	C14	1.507124
C12	H27	1.091296
C12	H28	1.089235
C13	H29	1.089147
C13	H30	1.090639
C13	C15	1.507630
C14	H32	1.090263
C14	H31	1.089972
C14	H33	1.089645
C15	H35	1.090659
C15	H34	1.090030
C15	H36	1.090431

Solvation input


CPCM Dielectric	-0.02207588Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18430225	Eh
Nuclear Repulsion	1737.77251587	Eh
Electronic Energy	-3779.95681812	Eh
One Electron Energy	-6271.11413464	Eh
Two Electron Energy	2491.15731652	Eh
Potential Energy	-4079.15419666	Eh
Kinetic Energy	2036.96989441	Eh
Virial Ratio	2.00255988
Dispersion correction	-0.018382414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01290	-11.88354	1.12936
y	-0.37086	-0.24877	-0.61963
z	17.25949	-14.89549	2.36400
μ [Debye]			6.84301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18430225	Eh
Final Single Point Energy	-2042.20268466
CPCM Dielectric	-0.02207588	Eh
Nuclear Repulsion	1737.77251587	Eh
Dispersion correction	-0.018382414	Eh

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