Terbufos_CONF355_octanol

Title:	Terbufos_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391367
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_CONF355_octanol
S	1.757840	-1.358658	0.626658
S	0.137889	0.819497	1.818410
S	-0.541000	1.246336	-1.487960
P	-1.184462	0.598428	0.209132
O	-1.674152	-0.916456	0.279267
O	-2.468492	1.315587	0.839579
C	3.247264	-1.494203	-0.452328
C	3.339861	-2.983303	-0.775316
C	3.061944	-0.696730	-1.736050
C	4.492207	-1.039755	0.297477
C	1.711303	0.404366	1.023048
C	-1.748685	-1.781221	-0.870752
C	-2.606507	2.751019	0.828691
C	-3.041931	-1.597466	-1.624877
C	-3.572596	3.181282	-0.246911
H	4.200102	-3.163212	-1.422983
H	3.470568	-3.588675	0.123514
H	2.451793	-3.340201	-1.299946
H	2.985275	0.375466	-1.551198
H	2.168779	-1.010022	-2.277084
H	3.924178	-0.847568	-2.390705
H	4.637805	-1.611753	1.214467
H	5.376816	-1.178515	-0.328991
H	4.449876	0.018327	0.561931
H	2.477906	0.681768	1.747142
H	1.830537	1.024491	0.134809
H	-0.885835	-1.611939	-1.516430
H	-1.668612	-2.790067	-0.467955
H	-2.972905	3.022841	1.818090
H	-1.634773	3.233062	0.695727
H	-3.114922	-0.603637	-2.067320
H	-3.088074	-2.326099	-2.435672
H	-3.908280	-1.758431	-0.982871
H	-3.721463	4.259509	-0.187496
H	-3.194834	2.948257	-1.241242
H	-4.544174	2.702878	-0.122618

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	1.844171
S1	C11	1.807635
S2	C11	1.811233
S2	P4	2.094579
S3	P4	1.927161
P4	O5	1.593609
P4	O6	1.600160
O5	C12	1.440804
O6	C13	1.442093
C7	C10	1.522699
C7	C8	1.526537
C7	C9	1.522580
C8	H16	1.091721
C8	H18	1.091457
C8	H17	1.091538
C9	H21	1.093057
C9	H19	1.090712
C9	H20	1.090235
C10	H24	1.091451
C10	H23	1.092817
C10	H22	1.090528
C11	H26	1.089835
C11	H25	1.090387
C12	H28	1.089232
C12	C14	1.508296
C12	H27	1.090902
C13	H30	1.092846
C13	H29	1.089516
C13	C15	1.508434
C14	H33	1.090249
C14	H31	1.090312
C14	H32	1.091065
C15	H35	1.088898
C15	H34	1.090076
C15	H36	1.090084

Solvation input


CPCM Dielectric	-0.01612714Eh
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	-2042.19869794	Eh
Nuclear Repulsion	1717.08993409	Eh
Electronic Energy	-3759.28863204	Eh
One Electron Energy	-6229.84660891	Eh
Two Electron Energy	2470.55797687	Eh
Potential Energy	-4079.15983142	Eh
Kinetic Energy	2036.96113348	Eh
Virial Ratio	2.00257126
Dispersion correction	-0.017634156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07838	-8.41652	0.66186
y	-5.95590	6.06792	0.11203
z	-11.46921	11.14319	-0.32602
μ [Debye]			1.89683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19869794	Eh
Final Single Point Energy	-2042.2163321
CPCM Dielectric	-0.01612714	Eh
Nuclear Repulsion	1717.08993409	Eh
Dispersion correction	-0.017634156	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License