Terbufos_CONF214_water

Title:	Terbufos_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391114
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_CONF214_water
S	1.725607	-1.064396	-0.963298
S	0.686209	1.460832	0.488741
S	-1.677922	0.498609	-1.760737
P	-1.193889	0.667328	0.098947
O	-1.225262	-0.659944	0.984937
O	-2.109138	1.638897	0.991258
C	3.071834	-1.556059	0.195993
C	2.936644	-3.073199	0.285930
C	4.426734	-1.180034	-0.387240
C	2.889001	-0.937012	1.573356
C	1.670516	0.724553	-0.870860
C	-2.226850	-1.684272	0.780967
C	-2.498556	2.941091	0.503357
C	-1.654797	-2.849058	0.015816
C	-3.942508	2.933814	0.073625
H	3.034129	-3.551376	-0.690351
H	3.725542	-3.470917	0.927411
H	1.977334	-3.365835	0.715817
H	4.594382	-1.661852	-1.351058
H	5.223920	-1.496151	0.290355
H	4.527536	-0.102030	-0.524793
H	1.898060	-1.138703	1.979631
H	3.629503	-1.360788	2.256120
H	3.041187	0.142035	1.563685
H	2.666488	1.156885	-0.766995
H	1.256943	1.081934	-1.812622
H	-2.541107	-1.984372	1.779466
H	-3.098844	-1.272200	0.270035
H	-2.334953	3.630823	1.330211
H	-1.850533	3.254111	-0.318711
H	-2.408437	-3.634906	-0.046487
H	-1.376589	-2.563441	-0.997329
H	-0.778515	-3.264501	0.513334
H	-4.101353	2.273640	-0.778458
H	-4.598872	2.622419	0.886087
H	-4.233178	3.942093	-0.222347

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	C11	1.792183
S1	C7	1.843371
S2	C11	1.832889
S2	P4	2.077584
S3	P4	1.929036
P4	O6	1.605567
P4	O5	1.596125
O5	C12	1.447076
O6	C13	1.444092
C7	C9	1.522271
C7	C8	1.525804
C7	C10	1.521110
C8	H16	1.091458
C8	H18	1.091199
C8	H17	1.091805
C9	H21	1.091409
C9	H20	1.092964
C9	H19	1.090504
C10	H24	1.089769
C10	H22	1.089818
C10	H23	1.092747
C11	H26	1.088889
C11	H25	1.090715
C12	H28	1.091434
C12	H27	1.088953
C12	C14	1.506462
C13	H29	1.089121
C13	C15	1.506559
C13	H30	1.092571
C14	H32	1.088779
C14	H31	1.090602
C14	H33	1.089948
C15	H36	1.090282
C15	H34	1.089544
C15	H35	1.089897

Solvation input


CPCM Dielectric	-0.01961651Eh
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	-2042.18591314	Eh
Nuclear Repulsion	1729.27695245	Eh
Electronic Energy	-3771.46286559	Eh
One Electron Energy	-6254.51271472	Eh
Two Electron Energy	2483.04984914	Eh
Potential Energy	-4079.16823354	Eh
Kinetic Energy	2036.98232040	Eh
Virial Ratio	2.00255456
Dispersion correction	-0.018093847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.89228	-8.22724	0.66504
y	-10.57306	10.68945	0.11639
z	5.08042	-4.13257	0.94785
μ [Debye]			2.95794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18591314	Eh
Final Single Point Energy	-2042.20400698
CPCM Dielectric	-0.01961651	Eh
Nuclear Repulsion	1729.27695245	Eh
Dispersion correction	-0.018093847	Eh

Report data

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