Temephos_CONF194_octanol

Title:	Temephos_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392537
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_CONF194_octanol
S	-0.152871	-2.776934	-0.186313
S	-5.583726	1.831470	-1.598687
S	6.742867	-1.297089	-0.193129
P	-5.979796	1.013668	0.089631
P	6.068366	0.493561	-0.251511
O	-4.731278	0.748864	1.079316
O	4.580327	0.720922	0.339675
O	-6.646837	-0.430463	0.063229
O	-6.946219	1.814077	1.067887
O	6.864811	1.607729	0.556366
O	5.918189	1.184121	-1.676577
C	-1.491675	-1.677161	0.181007
C	1.255458	-1.716168	-0.034778
C	-3.671731	-0.065041	0.737060
C	3.511695	-0.121702	0.176569
C	-2.590898	-2.194823	0.858625
C	2.109768	-1.564380	-1.118116
C	-1.496259	-0.344433	-0.220472
C	1.544121	-1.068522	1.164026
C	-3.690249	-1.393768	1.125556
C	3.245397	-0.772710	-1.017328
C	-2.581587	0.467036	0.067013
C	2.665716	-0.267040	1.268499
C	-7.693478	-0.746554	-0.862078
C	-6.848888	3.231495	1.235618
C	7.344608	1.373196	1.884206
C	6.929255	1.047126	-2.681206
H	-2.594331	-3.225043	1.191525
H	1.891207	-2.054983	-2.057654
H	-0.652569	0.074213	-0.753516
H	0.891564	-1.183294	2.020002
H	-4.538505	-1.797583	1.662843
H	3.882841	-0.654857	-1.883200
H	-2.575828	1.507580	-0.229507
H	2.889067	0.242101	2.197468
H	-7.932588	-1.796266	-0.712515
H	-7.367540	-0.594677	-1.891056
H	-8.582916	-0.146071	-0.669277
H	-5.923596	3.502762	1.745016
H	-6.900528	3.748295	0.276963
H	-7.694818	3.531075	1.849320
H	7.903364	2.259973	2.172670
H	6.518547	1.228854	2.581252
H	8.004833	0.506366	1.917692
H	6.539963	1.521092	-3.578636
H	7.850363	1.547658	-2.381739
H	7.136521	-0.002517	-2.890509

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	1.769626
S1	C12	1.771107
S2	P4	1.917313
S3	P5	1.914363
P4	O6	1.615053
P4	O9	1.591104
P4	O8	1.590960
P5	O7	1.617237
P5	O11	1.590673
P5	O10	1.590082
O6	C14	1.379210
O7	C15	1.370618
O8	C24	1.432328
O9	C25	1.430623
O10	C26	1.431213
O11	C27	1.431887
C12	C16	1.391198
C12	C18	1.391895
C13	C19	1.392804
C13	C17	1.387986
C14	C22	1.385815
C14	C20	1.384481
C15	C23	1.388926
C15	C21	1.385683
C16	H28	1.082676
C16	C20	1.386187
C17	C21	1.388003
C17	H29	1.082216
C18	C22	1.385304
C18	H30	1.082226
C19	C23	1.382484
C19	H31	1.082450
C20	H32	1.082258
C21	H33	1.081646
C22	H34	1.081984
C23	H35	1.082633
C24	H37	1.089999
C24	H38	1.090345
C24	H36	1.086940
C25	H40	1.090307
C25	H39	1.090522
C25	H41	1.087187
C26	H42	1.087103
C26	H44	1.090143
C26	H43	1.090452
C27	H45	1.087002
C27	H46	1.090254
C27	H47	1.090191

Solvation input


CPCM Dielectric	-0.03023703Eh
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	-2950.73598123	Eh
Nuclear Repulsion	3233.86095370	Eh
Electronic Energy	-6184.59693493	Eh
One Electron Energy	-10499.40739555	Eh
Two Electron Energy	4314.81046062	Eh
Potential Energy	-5893.30675680	Eh
Kinetic Energy	2942.57077557	Eh
Virial Ratio	2.00277485
Dispersion correction	-0.022797918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33054	1.16205	-0.16849
y	6.37887	-5.19964	1.17923
z	1.18403	-0.49861	0.68542
μ [Debye]			3.49326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73598123	Eh
Final Single Point Energy	-2950.75877915
CPCM Dielectric	-0.03023703	Eh
Nuclear Repulsion	3233.8609537	Eh
Dispersion correction	-0.022797918	Eh

Report data

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