Terbufos_CONF463_octanol

Title:	Terbufos_CONF463_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391310
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_CONF463_octanol
S	3.235142	-0.072882	-0.271125
S	0.664035	1.383789	0.573325
S	-1.431624	0.454550	-1.955430
P	-1.185677	0.658028	-0.051403
O	-1.351635	-0.661883	0.831885
O	-2.187364	1.653602	0.701344
C	2.650828	-1.803266	0.008634
C	3.937823	-2.622659	-0.050308
C	2.013721	-1.945986	1.385274
C	1.696695	-2.258891	-1.083597
C	1.802292	0.873863	-0.775922
C	-2.474108	-1.556577	0.682613
C	-2.450378	2.979264	0.195736
C	-2.051132	-2.921817	1.156061
C	-3.803053	3.040330	-0.464023
H	3.711869	-3.669359	0.164400
H	4.404347	-2.576089	-1.035307
H	4.669768	-2.289827	0.688573
H	1.750150	-2.992019	1.563693
H	1.105319	-1.355183	1.480621
H	2.699683	-1.636893	2.174674
H	1.488412	-3.324343	-0.958991
H	0.737044	-1.742844	-1.047168
H	2.120939	-2.118238	-2.078727
H	2.199391	1.795064	-1.202022
H	1.227913	0.387469	-1.564697
H	-3.305600	-1.170664	1.275097
H	-2.786830	-1.588332	-0.363546
H	-2.403968	3.640802	1.060456
H	-1.664080	3.290822	-0.496273
H	-1.235896	-3.319510	0.550645
H	-1.736086	-2.907940	2.199904
H	-2.895542	-3.606736	1.072135
H	-4.001892	4.066849	-0.775274
H	-3.847146	2.406957	-1.349784
H	-4.596940	2.740959	0.220778

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	1.847679
S1	C11	1.790029
S2	C11	1.837422
S2	P4	2.082894
S3	P4	1.930599
P4	O6	1.600366
P4	O5	1.596842
O5	C12	1.443158
O6	C13	1.442981
C7	C9	1.523618
C7	C8	1.526838
C7	C10	1.520175
C8	H16	1.092124
C8	H18	1.092001
C8	H17	1.090888
C9	H20	1.087811
C9	H21	1.090520
C9	H19	1.093384
C10	H24	1.090894
C10	H22	1.092747
C10	H23	1.090212
C11	H25	1.089890
C11	H26	1.090255
C12	H28	1.092361
C12	C14	1.505637
C12	H27	1.091488
C13	H29	1.089737
C13	C15	1.506234
C13	H30	1.092799
C14	H32	1.090438
C14	H33	1.090498
C14	H31	1.090549
C15	H34	1.090942
C15	H35	1.089806
C15	H36	1.090336

Solvation input


CPCM Dielectric	-0.01462503Eh
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	-2042.19842241	Eh
Nuclear Repulsion	1713.76942139	Eh
Electronic Energy	-3755.96784381	Eh
One Electron Energy	-6222.71656799	Eh
Two Electron Energy	2466.74872418	Eh
Potential Energy	-4079.15730641	Eh
Kinetic Energy	2036.95888400	Eh
Virial Ratio	2.00257224
Dispersion correction	-0.018926394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23040	0.33683	-0.89358
y	-15.74236	15.31600	-0.42636
z	2.62571	-2.20956	0.41615
μ [Debye]			2.72986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19842241	Eh
Final Single Point Energy	-2042.21734881
CPCM Dielectric	-0.01462503	Eh
Nuclear Repulsion	1713.76942139	Eh
Dispersion correction	-0.018926394	Eh

Report data

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