Terbufos_CONF351_octanol

Title:	Terbufos_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391369
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_CONF351_octanol
S	2.526453	-1.663273	0.533101
S	-0.235477	-0.571677	0.976379
S	-0.796119	0.807405	-2.094200
P	-1.528784	0.381182	-0.364711
O	-2.858448	-0.485065	-0.494282
O	-2.030499	1.605147	0.538463
C	3.404151	-0.215791	-0.205362
C	2.705287	1.095977	0.120748
C	4.781119	-0.256504	0.451012
C	3.536113	-0.393148	-1.711533
C	0.860851	-1.545424	-0.124359
C	-3.591146	-0.985455	0.645467
C	-1.175091	2.727847	0.827779
C	-3.641859	-2.489708	0.593280
C	-2.032490	3.865270	1.317334
H	2.567471	1.228778	1.193764
H	3.311519	1.928429	-0.246230
H	1.729923	1.173214	-0.360360
H	5.303562	-1.193357	0.248255
H	4.719610	-0.127310	1.532637
H	5.396229	0.554056	0.055012
H	4.042590	-1.324929	-1.964167
H	2.567631	-0.386310	-2.214197
H	4.118070	0.431102	-2.132013
H	0.849056	-1.103927	-1.121719
H	0.461233	-2.555338	-0.200296
H	-3.145153	-0.648315	1.583637
H	-4.589249	-0.551256	0.584961
H	-0.443970	2.434496	1.584237
H	-0.631085	3.016981	-0.074518
H	-2.647565	-2.925860	0.694463
H	-4.254634	-2.857347	1.417127
H	-4.086049	-2.844275	-0.337033
H	-2.583138	3.597626	2.219413
H	-1.391610	4.713908	1.558097
H	-2.741822	4.187786	0.555096

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	1.794540
S1	C7	1.846858
S2	C11	1.833506
S2	P4	2.092631
S3	P4	1.926031
P4	O5	1.592225
P4	O6	1.601728
O5	C12	1.444391
O6	C13	1.440792
C7	C9	1.525951
C7	C8	1.521675
C7	C10	1.522308
C8	H16	1.089951
C8	H17	1.093237
C8	H18	1.090305
C9	H21	1.091872
C9	H20	1.091049
C9	H19	1.091673
C10	H22	1.090210
C10	H23	1.091181
C10	H24	1.093099
C11	H26	1.088755
C11	H25	1.090773
C12	C14	1.506012
C12	H27	1.092125
C12	H28	1.090137
C13	C15	1.506163
C13	H30	1.092557
C13	H29	1.092164
C14	H32	1.090585
C14	H31	1.090453
C14	H33	1.090186
C15	H35	1.090358
C15	H34	1.090226
C15	H36	1.090035

Solvation input


CPCM Dielectric	-0.01675687Eh
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	-2042.20007447	Eh
Nuclear Repulsion	1694.92016828	Eh
Electronic Energy	-3737.12024274	Eh
One Electron Energy	-6184.80561736	Eh
Two Electron Energy	2447.68537462	Eh
Potential Energy	-4079.15442357	Eh
Kinetic Energy	2036.95434911	Eh
Virial Ratio	2.00257528
Dispersion correction	-0.017758649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97691	-9.99737	-0.02046
y	5.24090	-4.88998	0.35092
z	4.74914	-3.46895	1.28019
μ [Debye]			3.37443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20007447	Eh
Final Single Point Energy	-2042.21783312
CPCM Dielectric	-0.01675687	Eh
Nuclear Repulsion	1694.92016828	Eh
Dispersion correction	-0.017758649	Eh

Report data

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