Temephos_CONF551_octanol

Title:	Temephos_CONF551_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392393
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF551_octanol
S	0.108962	-3.776001	0.102788
S	-3.943259	1.417271	-1.259003
S	3.214756	2.509837	-0.070482
P	-4.821357	1.105859	0.414878
P	4.688292	1.368154	-0.496520
O	-4.629238	-0.368920	1.051857
O	4.380394	0.040574	-1.367212
O	-6.407741	1.240635	0.443591
O	-4.403152	2.005964	1.658915
O	5.775975	2.084131	-1.404230
O	5.460302	0.707100	0.738627
C	-1.281855	-2.716276	0.383020
C	1.363583	-2.603626	-0.330656
C	-3.504146	-1.131038	0.831190
C	3.380799	-0.838213	-1.007592
C	-2.514064	-3.074855	-0.149914
C	2.623139	-2.730080	0.242347
C	-1.174207	-1.564403	1.158256
C	1.127201	-1.597602	-1.264873
C	-3.630960	-2.284296	0.078354
C	3.641001	-1.852055	-0.102286
C	-2.280926	-0.762308	1.372410
C	2.129830	-0.702198	-1.590904
C	-7.207353	0.750517	-0.637294
C	-4.291161	3.427877	1.535444
C	6.945416	1.413379	-1.896311
C	5.799724	1.493079	1.886193
H	-2.607666	-3.962311	-0.762572
H	2.816611	-3.504406	0.973519
H	-0.224177	-1.280089	1.592066
H	0.156421	-1.498747	-1.733193
H	-4.589271	-2.557830	-0.344234
H	4.621850	-1.958790	0.341621
H	-2.190107	0.134163	1.972518
H	1.945572	0.086371	-2.308629
H	-7.092436	-0.327269	-0.759393
H	-6.952169	1.250438	-1.571926
H	-8.241060	0.971266	-0.383609
H	-5.254077	3.880352	1.297005
H	-3.953320	3.796672	2.500581
H	-3.561889	3.699242	0.771898
H	7.417223	0.797645	-1.130418
H	6.698530	0.797076	-2.759965
H	7.643025	2.189837	-2.200687
H	4.903805	1.845117	2.397438
H	6.362163	0.843896	2.552622
H	6.421700	2.347504	1.615203

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	C13	1.770991
S1	C12	1.770853
S2	P4	1.915701
S3	P5	1.912134
P4	O8	1.592358
P4	O9	1.591450
P4	O6	1.617908
P5	O11	1.599556
P5	O10	1.587329
P5	O7	1.617212
O6	C14	1.376717
O7	C15	1.378689
O8	C24	1.431051
O9	C25	1.431651
O10	C26	1.435146
O11	C27	1.431740
C12	C18	1.392620
C12	C16	1.389581
C13	C17	1.389534
C13	C19	1.393098
C14	C22	1.387497
C14	C20	1.383057
C15	C21	1.383893
C15	C23	1.386967
C16	C20	1.387280
C16	H28	1.082446
C17	H29	1.082416
C17	C21	1.387711
C18	C22	1.383490
C18	H30	1.082397
C19	H31	1.082363
C19	C23	1.383224
C20	H32	1.082479
C21	H33	1.081901
C22	H34	1.082607
C23	H35	1.082091
C24	H37	1.090219
C24	H38	1.087031
C24	H36	1.090751
C25	H40	1.087031
C25	H41	1.090174
C25	H39	1.090318
C26	H44	1.087286
C26	H42	1.090102
C26	H43	1.089349
C27	H47	1.091023
C27	H46	1.087154
C27	H45	1.089942

Solvation input


CPCM Dielectric	-0.03304849Eh
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	-2950.73624570	Eh
Nuclear Repulsion	3348.14071370	Eh
Electronic Energy	-6298.87695940	Eh
One Electron Energy	-10728.50486698	Eh
Two Electron Energy	4429.62790757	Eh
Potential Energy	-5893.30274831	Eh
Kinetic Energy	2942.56650260	Eh
Virial Ratio	2.00277640
Dispersion correction	-0.023929799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.31242	-3.27133	1.04109
y	4.84359	-4.92691	-0.08332
z	2.63055	-2.00953	0.62102
μ [Debye]			3.08855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7362457	Eh
Final Single Point Energy	-2950.7601755
CPCM Dielectric	-0.03304849	Eh
Nuclear Repulsion	3348.1407137	Eh
Dispersion correction	-0.023929799	Eh

Report data

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