Terbufos_CONF583_water

Title:	Terbufos_CONF583_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390876
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_CONF583_water
S	2.334385	-0.336085	-0.950407
S	0.210750	-0.064274	1.262090
S	-1.056476	0.769058	-1.799982
P	-1.345612	0.676445	0.102076
O	-2.562085	-0.235908	0.608501
O	-1.690884	2.064108	0.818655
C	3.655916	-1.323676	-0.125884
C	4.783667	-0.420371	0.352109
C	3.092516	-2.141493	1.027174
C	4.161935	-2.248928	-1.228362
C	1.658770	0.647584	0.388473
C	-2.739746	-1.590457	0.148696
C	-2.452894	3.097395	0.157045
C	-4.158641	-2.003765	0.439096
C	-3.907293	2.734340	-0.013909
H	4.454496	0.281779	1.119660
H	5.580451	-1.025207	0.792232
H	5.211294	0.153191	-0.470365
H	2.267099	-2.776665	0.705797
H	2.740807	-1.513266	1.847315
H	3.875821	-2.785706	1.434094
H	4.547114	-1.688667	-2.082116
H	4.977812	-2.863442	-0.842818
H	3.379468	-2.920117	-1.585032
H	2.406446	0.820796	1.161675
H	1.384886	1.625810	-0.002388
H	-2.529697	-1.646270	-0.921632
H	-2.027815	-2.235597	0.667544
H	-2.342668	3.970277	0.797855
H	-1.989713	3.325171	-0.804580
H	-4.873346	-1.384888	-0.103247
H	-4.300503	-3.036484	0.121164
H	-4.384495	-1.948572	1.503992
H	-4.046786	1.915242	-0.719591
H	-4.368918	2.463070	0.935216
H	-4.439620	3.600233	-0.408473

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	1.844348
S1	C11	1.793505
S2	C11	1.834860
S2	P4	2.077633
S3	P4	1.926136
P4	O5	1.602704
P4	O6	1.599471
O5	C12	1.441453
O6	C13	1.444323
C7	C8	1.521926
C7	C10	1.525649
C7	C9	1.521771
C8	H18	1.090093
C8	H16	1.091102
C8	H17	1.092886
C9	H19	1.089972
C9	H21	1.092777
C9	H20	1.091329
C10	H22	1.091399
C10	H24	1.090854
C10	H23	1.091754
C11	H25	1.089432
C11	H26	1.088444
C12	C14	1.506127
C12	H28	1.091904
C12	H27	1.092171
C13	H29	1.088444
C13	C15	1.508745
C13	H30	1.091394
C14	H33	1.089982
C14	H31	1.089930
C14	H32	1.089823
C15	H36	1.090332
C15	H34	1.090122
C15	H35	1.089735

Solvation input


CPCM Dielectric	-0.02174299Eh
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	-2042.18722321	Eh
Nuclear Repulsion	1680.50865226	Eh
Electronic Energy	-3722.69587547	Eh
One Electron Energy	-6156.84446536	Eh
Two Electron Energy	2434.14858990	Eh
Potential Energy	-4079.15943032	Eh
Kinetic Energy	2036.97220712	Eh
Virial Ratio	2.00256018
Dispersion correction	-0.016249440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74862	-6.47072	0.27790
y	-8.77551	8.52379	-0.25171
z	3.23702	-2.09960	1.13742
μ [Debye]			3.04412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18722321	Eh
Final Single Point Energy	-2042.20347265
CPCM Dielectric	-0.02174299	Eh
Nuclear Repulsion	1680.50865226	Eh
Dispersion correction	-0.016249440	Eh

Report data

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