Terbufos_CONF302_octanol

Title:	Terbufos_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391405
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_CONF302_octanol
S	1.848726	-0.446340	1.284766
S	0.287569	0.555758	-1.205005
S	-2.898469	0.098101	-1.760908
P	-1.606546	0.383734	-0.362658
O	-1.486925	-0.705848	0.798131
O	-1.830614	1.632852	0.607231
C	3.376648	-1.093588	0.480074
C	3.096362	-1.580930	-0.933553
C	4.474267	-0.039275	0.480389
C	3.778392	-2.267800	1.370485
C	1.336231	0.930924	0.252667
C	-1.301564	-2.099156	0.484059
C	-2.386181	2.882241	0.161599
C	-2.604222	-2.851851	0.592664
C	-1.411154	3.712393	-0.636277
H	2.815087	-0.767129	-1.602615
H	3.996963	-2.040582	-1.348740
H	2.299953	-2.325018	-0.953194
H	4.682293	0.325561	1.486523
H	4.225572	0.818187	-0.147125
H	5.396865	-0.467667	0.080303
H	3.974009	-1.952392	2.397096
H	3.008997	-3.041859	1.393082
H	4.693544	-2.722237	0.985360
H	0.807419	1.636207	0.892648
H	2.198048	1.467700	-0.144677
H	-0.863112	-2.216494	-0.510495
H	-0.569596	-2.468307	1.200859
H	-3.297106	2.690792	-0.409675
H	-2.670252	3.397213	1.078350
H	-3.035229	-2.762685	1.590489
H	-3.334676	-2.499506	-0.135460
H	-2.422229	-3.910327	0.401510
H	-1.168336	3.257916	-1.596096
H	-1.864614	4.683810	-0.836947
H	-0.484032	3.884650	-0.088431

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	1.795755
S1	C7	1.844181
S2	C11	1.834462
S2	P4	2.080099
S3	P4	1.925034
P4	O6	1.597244
P4	O5	1.596537
O5	C12	1.440246
O6	C13	1.438129
C7	C8	1.521316
C7	C10	1.527417
C7	C9	1.521954
C8	H16	1.090427
C8	H18	1.090101
C8	H17	1.093043
C9	H19	1.090269
C9	H20	1.091267
C9	H21	1.093058
C10	H24	1.091942
C10	H22	1.091640
C10	H23	1.091626
C11	H26	1.090293
C11	H25	1.089331
C12	H28	1.088968
C12	C14	1.508397
C12	H27	1.093227
C13	H30	1.089185
C13	C15	1.508786
C13	H29	1.092150
C14	H31	1.090583
C14	H33	1.090886
C14	H32	1.089897
C15	H36	1.090579
C15	H34	1.089386
C15	H35	1.090663

Solvation input


CPCM Dielectric	-0.01821780Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.20022260	Eh
Nuclear Repulsion	1713.97630584	Eh
Electronic Energy	-3756.17652844	Eh
One Electron Energy	-6223.10425548	Eh
Two Electron Energy	2466.92772704	Eh
Potential Energy	-4079.16389893	Eh
Kinetic Energy	2036.96367633	Eh
Virial Ratio	2.00257076
Dispersion correction	-0.018253112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.20329	-17.27212	1.93117
y	-4.99889	5.38625	0.38736
z	4.66481	-4.09303	0.57177
μ [Debye]			5.21310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.2002226	Eh
Final Single Point Energy	-2042.21847571
CPCM Dielectric	-0.0182178	Eh
Nuclear Repulsion	1713.97630584	Eh
Dispersion correction	-0.018253112	Eh

Report data

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