Temephos_CONF887_water

Title:	Temephos_CONF887_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391898
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_CONF887_water
S	0.150297	-3.434990	0.292001
S	-4.267165	1.655152	2.554211
S	6.215885	2.372077	-2.055245
P	-5.108579	0.929868	0.992232
P	5.088276	1.285643	-0.958397
O	-5.053297	-0.680201	0.817778
O	3.805868	0.745681	-1.777906
O	-4.597666	1.501304	-0.407725
O	-6.690313	1.030068	0.876685
O	5.757673	0.004039	-0.283825
O	4.378428	1.963260	0.295401
C	-1.403136	-2.599047	0.441332
C	1.198965	-2.143736	-0.317892
C	-3.829399	-1.311385	0.694162
C	2.955702	-0.220103	-1.255944
C	-1.977984	-2.441133	1.695875
C	2.308675	-2.515493	-1.071769
C	-2.061341	-2.127194	-0.691199
C	0.977680	-0.798449	-0.038630
C	-3.200188	-1.796961	1.826737
C	3.195273	-1.555192	-1.532663
C	-3.272258	-1.469727	-0.567004
C	1.851203	0.165888	-0.515092
C	-3.353155	2.185195	-0.589392
C	-7.354110	2.262642	1.185192
C	6.722836	-0.789655	-0.985845
C	5.142181	2.726574	1.237702
H	-1.469223	-2.805309	2.578433
H	2.487141	-3.556219	-1.311128
H	-1.625291	-2.261555	-1.672352
H	0.124826	-0.487605	0.549930
H	-3.653415	-1.672351	2.800947
H	4.051107	-1.848122	-2.127140
H	-3.786425	-1.098931	-1.443916
H	1.663755	1.211835	-0.311593
H	-3.194146	2.932688	0.186335
H	-3.411642	2.678255	-1.555982
H	-2.521227	1.482119	-0.592039
H	-7.027627	3.064790	0.523481
H	-8.415622	2.086558	1.036011
H	-7.178860	2.551140	2.221272
H	6.966194	-1.626097	-0.336329
H	6.323101	-1.173076	-1.924575
H	7.624636	-0.212400	-1.186370
H	4.430939	3.172954	1.926822
H	5.829703	2.088906	1.792951
H	5.702226	3.516288	0.736829

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	1.771725
S1	C12	1.770383
S2	P4	1.916714
S3	P5	1.911784
P4	O9	1.589111
P4	O8	1.596074
P4	O6	1.620436
P5	O10	1.595509
P5	O7	1.614845
P5	O11	1.592187
O6	C14	1.382606
O7	C15	1.388512
O8	C24	1.431614
O9	C25	1.433542
O10	C26	1.433291
O11	C27	1.433143
C12	C18	1.392302
C12	C16	1.388980
C13	C17	1.392117
C13	C19	1.391672
C14	C20	1.383624
C14	C22	1.387810
C15	C21	1.384352
C15	C23	1.384835
C16	C20	1.387755
C16	H28	1.081837
C17	C21	1.385878
C17	H29	1.082707
C18	H30	1.082060
C18	C22	1.383477
C19	H31	1.081844
C19	C23	1.385642
C20	H32	1.081678
C21	H33	1.082434
C22	H34	1.082050
C23	H35	1.081921
C24	H36	1.088936
C24	H38	1.089232
C24	H37	1.086658
C25	H39	1.089906
C25	H41	1.089681
C25	H40	1.086309
C26	H44	1.089347
C26	H42	1.086614
C26	H43	1.089960
C27	H47	1.090033
C27	H46	1.089774
C27	H45	1.086281

Solvation input


CPCM Dielectric	-0.03805437Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72002909	Eh
Nuclear Repulsion	3330.07116514	Eh
Electronic Energy	-6280.79119423	Eh
One Electron Energy	-10690.81501076	Eh
Two Electron Energy	4410.02381653	Eh
Potential Energy	-5893.28905649	Eh
Kinetic Energy	2942.56902741	Eh
Virial Ratio	2.00277003
Dispersion correction	-0.024567415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44272	-2.56394	-0.12122
y	4.90868	-4.93505	-0.02637
z	1.17493	-1.05684	0.11809
μ [Debye]			0.43535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72002909	Eh
Final Single Point Energy	-2950.7445965
CPCM Dielectric	-0.03805437	Eh
Nuclear Repulsion	3330.07116514	Eh
Dispersion correction	-0.024567415	Eh

Report data

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