Terbufos_CONF228_water

Title:	Terbufos_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391102
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_CONF228_water
S	2.027904	-0.023001	-0.977741
S	-0.048624	-1.497447	0.785829
S	-1.663045	0.036151	-1.790538
P	-1.362446	-0.034834	0.113248
O	-2.640774	-0.345082	1.031262
O	-0.826548	1.292795	0.817722
C	3.459981	0.007066	0.184064
C	4.085342	1.379638	-0.051445
C	3.009169	-0.116838	1.631257
C	4.454418	-1.089241	-0.170464
C	1.156992	-1.543527	-0.590783
C	-3.548845	-1.419874	0.717009
C	-1.227331	2.609588	0.376715
C	-4.836421	-0.873604	0.154351
C	-0.161799	3.234829	-0.488135
H	3.393492	2.186630	0.195444
H	4.966287	1.490297	0.583617
H	4.407026	1.509359	-1.086345
H	2.255424	0.629018	1.883788
H	3.868204	0.029468	2.290748
H	2.597923	-1.102120	1.850764
H	5.303406	-1.055134	0.516636
H	4.016046	-2.084989	-0.090032
H	4.836994	-0.968186	-1.183840
H	0.623975	-1.843597	-1.491856
H	1.844732	-2.350548	-0.336460
H	-3.087624	-2.124899	0.021146
H	-3.720849	-1.950516	1.653107
H	-2.183296	2.565844	-0.148612
H	-1.380454	3.185917	1.288368
H	-5.539751	-1.692961	0.004495
H	-5.296779	-0.159158	0.837105
H	-4.674632	-0.385323	-0.806336
H	0.796128	3.280808	0.030384
H	-0.027002	2.682649	-1.416742
H	-0.458574	4.254387	-0.736276

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	1.844326
S1	C11	1.794498
S2	P4	2.077915
S2	C11	1.830490
S3	P4	1.928678
P4	O6	1.595641
P4	O5	1.604097
O5	C12	1.441709
O6	C13	1.445357
C7	C8	1.526596
C7	C9	1.520839
C7	C10	1.522000
C8	H16	1.091259
C8	H18	1.091479
C8	H17	1.091610
C9	H21	1.089994
C9	H20	1.092829
C9	H19	1.090048
C10	H23	1.090942
C10	H24	1.089931
C10	H22	1.092726
C11	H25	1.089074
C11	H26	1.090390
C12	H28	1.089700
C12	H27	1.092708
C12	C14	1.507596
C13	H29	1.091674
C13	H30	1.089364
C13	C15	1.508062
C14	H33	1.089731
C14	H31	1.090172
C14	H32	1.090191
C15	H35	1.088753
C15	H36	1.090481
C15	H34	1.090229

Solvation input


CPCM Dielectric	-0.01957920Eh
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	-2042.18603168	Eh
Nuclear Repulsion	1728.56156648	Eh
Electronic Energy	-3770.74759817	Eh
One Electron Energy	-6253.07501768	Eh
Two Electron Energy	2482.32741951	Eh
Potential Energy	-4079.16717649	Eh
Kinetic Energy	2036.98114481	Eh
Virial Ratio	2.00255520
Dispersion correction	-0.018063968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80045	-12.26310	0.53735
y	5.87813	-6.15940	-0.28127
z	3.95563	-2.95747	0.99816
μ [Debye]			2.96877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18603168	Eh
Final Single Point Energy	-2042.20409565
CPCM Dielectric	-0.0195792	Eh
Nuclear Repulsion	1728.56156648	Eh
Dispersion correction	-0.018063968	Eh

Report data

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