Terbufos_CONF130_gas

Title:	Terbufos_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391863
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_CONF130_gas
S	1.708495	-0.994123	-0.988153
S	0.702820	1.422534	0.676962
S	-1.519308	0.781643	-1.798237
P	-1.192704	0.770209	0.098123
O	-1.366235	-0.614959	0.865012
O	-2.109930	1.718383	1.009684
C	3.015131	-1.616512	0.148636
C	2.950485	-3.133071	-0.025956
C	4.385006	-1.107840	-0.282955
C	2.727319	-1.246838	1.597540
C	1.688913	0.783239	-0.723755
C	-2.063680	-1.745713	0.328967
C	-2.390542	3.063418	0.599871
C	-1.338630	-3.003301	0.741904
C	-3.770155	3.160180	-0.008676
H	1.986641	-3.532647	0.291607
H	3.117009	-3.429909	-1.062540
H	3.722746	-3.606183	0.583663
H	4.464442	-0.022443	-0.206436
H	4.607720	-1.389726	-1.311655
H	5.161558	-1.527791	0.361104
H	2.823000	-0.176418	1.776075
H	1.720242	-1.538847	1.893370
H	3.440514	-1.751923	2.254011
H	2.694374	1.176124	-0.571172
H	1.293948	1.222238	-1.639096
H	-3.084315	-1.731861	0.717780
H	-2.116014	-1.671485	-0.759137
H	-2.311369	3.673326	1.500065
H	-1.633586	3.418801	-0.105031
H	-0.334207	-3.019284	0.321123
H	-1.266747	-3.090256	1.825702
H	-1.878211	-3.874618	0.369605
H	-3.831082	2.582535	-0.929817
H	-4.532346	2.799640	0.681461
H	-3.995633	4.200734	-0.244465

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	1.797027
S1	C7	1.840368
S2	C11	1.828411
S2	P4	2.086527
S3	P4	1.924313
P4	O5	1.592772
P4	O6	1.603521
O5	C12	1.432612
O6	C13	1.433809
C7	C8	1.527944
C7	C9	1.523672
C7	C10	1.522766
C8	H16	1.090643
C8	H17	1.091031
C8	H18	1.091722
C9	H20	1.089626
C9	H19	1.090987
C9	H21	1.092796
C10	H22	1.089417
C10	H24	1.093029
C10	H23	1.089490
C11	H26	1.089296
C11	H25	1.090226
C12	H28	1.091888
C12	C14	1.509219
C12	H27	1.092274
C13	H29	1.090232
C13	C15	1.510968
C13	H30	1.093694
C14	H33	1.090389
C14	H32	1.089654
C14	H31	1.089118
C15	H36	1.090500
C15	H34	1.088984
C15	H35	1.089593

Total SCF energy

	Value	Units
Total Energy	-2042.18025894	Eh
Nuclear Repulsion	1729.79863798	Eh
Electronic Energy	-3771.97889691	Eh
One Electron Energy	-6254.67377780	Eh
Two Electron Energy	2482.69488089	Eh
Potential Energy	-4079.19568429	Eh
Kinetic Energy	2037.01542535	Eh
Virial Ratio	2.00253549
Dispersion correction	-0.018039366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.85207	-9.40392	0.44815
y	-11.99541	11.85667	-0.13874
z	5.40967	-4.79537	0.61430
μ [Debye]			1.96468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18025894	Eh
Final Single Point Energy	-2042.1982983
Nuclear Repulsion	1729.79863798	Eh
Dispersion correction	-0.018039366	Eh

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