Terbufos_CONF441_octanol

Title:	Terbufos_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391323
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_CONF441_octanol
S	1.765985	-1.289731	0.631083
S	0.113188	0.983617	1.556015
S	-0.539205	1.050423	-1.795397
P	-1.181274	0.582706	-0.039564
O	-1.621854	-0.929327	0.203546
O	-2.497746	1.344744	0.465365
C	3.295671	-1.547805	-0.364559
C	3.393747	-3.064324	-0.501685
C	3.161842	-0.908303	-1.739862
C	4.511677	-1.004355	0.372437
C	1.703284	0.506156	0.826625
C	-1.921314	-1.845181	-0.865944
C	-2.610365	2.779204	0.404729
C	-3.296991	-1.612846	-1.439169
C	-4.061285	3.148320	0.572475
H	4.280634	-3.323192	-1.083959
H	3.480987	-3.556039	0.468796
H	2.527394	-3.481775	-1.018199
H	3.087592	0.178481	-1.687246
H	2.286073	-1.281588	-2.270706
H	4.044819	-1.139371	-2.341357
H	4.615724	-1.453091	1.361188
H	5.420151	-1.226786	-0.193409
H	4.466831	0.079220	0.495118
H	2.457523	0.869710	1.525401
H	1.826410	1.027077	-0.122849
H	-1.152277	-1.772731	-1.637144
H	-1.847055	-2.833003	-0.413342
H	-2.001821	3.220250	1.197692
H	-2.227445	3.138785	-0.553239
H	-3.371245	-0.647042	-1.940243
H	-3.511307	-2.385905	-2.178359
H	-4.066081	-1.665493	-0.668116
H	-4.156987	4.234121	0.545666
H	-4.673509	2.739068	-0.231496
H	-4.459062	2.802378	1.526839

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	1.843324
S1	C11	1.807589
S2	C11	1.813390
S2	P4	2.093379
S3	P4	1.927164
P4	O5	1.593567
P4	O6	1.602733
O5	C12	1.439539
O6	C13	1.440151
C7	C8	1.525861
C7	C10	1.522226
C7	C9	1.522607
C8	H16	1.092073
C8	H18	1.091613
C8	H17	1.091434
C9	H21	1.093086
C9	H19	1.090587
C9	H20	1.090004
C10	H23	1.093152
C10	H24	1.091420
C10	H22	1.090788
C11	H25	1.090567
C11	H26	1.089963
C12	H28	1.089108
C12	C14	1.508328
C12	H27	1.091520
C13	H30	1.092533
C13	C15	1.506504
C13	H29	1.092537
C14	H31	1.090581
C14	H32	1.090850
C14	H33	1.090318
C15	H34	1.090340
C15	H36	1.090281
C15	H35	1.090264

Solvation input


CPCM Dielectric	-0.01666860Eh
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	-2042.20015735	Eh
Nuclear Repulsion	1705.50943746	Eh
Electronic Energy	-3747.70959481	Eh
One Electron Energy	-6206.75393898	Eh
Two Electron Energy	2459.04434417	Eh
Potential Energy	-4079.15450586	Eh
Kinetic Energy	2036.95434851	Eh
Virial Ratio	2.00257532
Dispersion correction	-0.016963855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69779	-7.16632	0.53147
y	-6.57355	6.69148	0.11793
z	-7.30784	7.15306	-0.15479
μ [Debye]			1.43860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20015735	Eh
Final Single Point Energy	-2042.21712121
CPCM Dielectric	-0.0166686	Eh
Nuclear Repulsion	1705.50943746	Eh
Dispersion correction	-0.016963855	Eh

Report data

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