Terbufos_CONF41_octanol

Title:	Terbufos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391338
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_CONF41_octanol
S	2.030596	0.252484	-0.947369
S	-0.071050	-1.625900	0.340652
S	-1.648366	0.531257	-1.765864
P	-1.330763	0.014549	0.065803
O	-2.585426	-0.409421	0.964978
O	-0.726694	1.146339	1.018097
C	3.423364	-0.001310	0.233926
C	2.929224	-0.461866	1.597309
C	4.429775	-0.990128	-0.338036
C	4.053688	1.384320	0.349146
C	1.156861	-1.314918	-0.981122
C	-3.349119	-1.622429	0.831681
C	-0.593531	2.525455	0.634438
C	-4.141093	-1.717327	-0.449667
C	-1.878129	3.287509	0.845538
H	3.765151	-0.466906	2.301848
H	2.157508	0.197956	1.994262
H	2.525699	-1.474013	1.570599
H	4.824521	-0.652031	-1.296570
H	3.997548	-1.982014	-0.480935
H	5.271028	-1.104099	0.350541
H	4.391646	1.763179	-0.617244
H	3.359623	2.110462	0.775964
H	4.925553	1.334442	1.004771
H	0.641424	-1.366898	-1.939380
H	1.842468	-2.161863	-0.936198
H	-2.689116	-2.486070	0.942159
H	-4.017500	-1.613339	1.691637
H	0.203830	2.917147	1.265330
H	-0.259809	2.592805	-0.401930
H	-4.794522	-2.588502	-0.383957
H	-4.769106	-0.839495	-0.601749
H	-3.504609	-1.844163	-1.323775
H	-2.674517	2.921708	0.196312
H	-2.216669	3.226007	1.880238
H	-1.715438	4.340081	0.609163

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	1.843820
S1	C11	1.794798
S2	P4	2.086502
S2	C11	1.830727
S3	P4	1.929472
P4	O6	1.597721
P4	O5	1.600764
O5	C12	1.439578
O6	C13	1.437667
C7	C10	1.526615
C7	C8	1.521545
C7	C9	1.522421
C8	H16	1.093240
C8	H17	1.090175
C8	H18	1.089948
C9	H20	1.091365
C9	H21	1.093085
C9	H19	1.090377
C10	H23	1.091413
C10	H22	1.091632
C10	H24	1.092008
C11	H26	1.090592
C11	H25	1.089328
C12	H27	1.092559
C12	H28	1.089192
C12	C14	1.509331
C13	H29	1.089602
C13	C15	1.508470
C13	H30	1.090855
C14	H33	1.088698
C14	H32	1.090008
C14	H31	1.090978
C15	H35	1.090411
C15	H36	1.090985
C15	H34	1.090660

Solvation input


CPCM Dielectric	-0.01690231Eh
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	-2042.19516134	Eh
Nuclear Repulsion	1734.35544343	Eh
Electronic Energy	-3776.55060478	Eh
One Electron Energy	-6264.50829671	Eh
Two Electron Energy	2487.95769193	Eh
Potential Energy	-4079.16054058	Eh
Kinetic Energy	2036.96537924	Eh
Virial Ratio	2.00256744
Dispersion correction	-0.017897766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.72790	-10.91321	0.81469
y	2.59589	-3.28803	-0.69214
z	6.42315	-5.42767	0.99549
μ [Debye]			3.71291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19516134	Eh
Final Single Point Energy	-2042.21305911
CPCM Dielectric	-0.01690231	Eh
Nuclear Repulsion	1734.35544343	Eh
Dispersion correction	-0.017897766	Eh

Report data

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