Temephos_CONF236_water

Title:	Temephos_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392149
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_CONF236_water
S	0.056613	-2.454800	0.957238
S	-6.599416	-0.838604	1.271538
S	6.683153	-1.012804	-0.341310
P	-6.100342	0.628566	0.144411
P	6.083512	0.803476	-0.437339
O	-4.817633	0.391857	-0.810863
O	4.514432	1.027863	-0.762311
O	-5.689129	1.994246	0.852401
O	-7.168282	1.126689	-0.925909
O	6.225662	1.709157	0.864695
O	6.745014	1.726781	-1.551585
C	-1.373413	-1.564414	0.412406
C	1.370013	-1.383280	0.447017
C	-3.684432	-0.264869	-0.368001
C	3.501478	0.203434	-0.326104
C	-2.415311	-2.280153	-0.167140
C	1.498198	-0.984212	-0.881083
C	-1.499325	-0.190814	0.601317
C	2.318461	-0.983771	1.379467
C	-3.581617	-1.632954	-0.546885
C	2.558687	-0.185019	-1.267387
C	-2.652977	0.463776	0.203841
C	3.393576	-0.193933	0.996374
C	-6.422311	2.479435	1.985795
C	-7.959788	0.187330	-1.665159
C	7.461093	1.758416	1.592214
C	7.064880	1.208186	-2.849355
H	-2.321529	-3.345752	-0.331703
H	0.771972	-1.296340	-1.620074
H	-0.698707	0.377765	1.056185
H	2.222744	-1.277453	2.416352
H	-4.390359	-2.188587	-1.002292
H	2.660078	0.129012	-2.298077
H	-2.745294	1.533632	0.338143
H	4.111283	0.124045	1.740798
H	-5.934107	3.398200	2.298797
H	-6.396924	1.759938	2.803571
H	-7.457689	2.694649	1.722187
H	-8.577529	-0.412454	-0.997358
H	-8.599711	0.771171	-2.321122
H	-7.333477	-0.469873	-2.268940
H	8.265448	2.158469	0.975096
H	7.295575	2.421002	2.437145
H	7.738637	0.770117	1.957805
H	7.823923	0.429946	-2.779940
H	6.180373	0.811722	-3.347881
H	7.455392	2.042008	-3.426464

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	1.770170
S1	C12	1.770481
S2	P4	1.916267
S3	P5	1.915115
P4	O6	1.616763
P4	O9	1.591919
P4	O8	1.592303
P5	O10	1.592406
P5	O11	1.591107
P5	O7	1.618014
O6	C14	1.382592
O7	C15	1.376966
O8	C24	1.434415
O9	C25	1.433655
O10	C26	1.434573
O11	C27	1.433688
C12	C18	1.392235
C12	C16	1.390578
C13	C19	1.388749
C13	C17	1.392672
C14	C20	1.383556
C14	C22	1.386299
C15	C23	1.385096
C15	C21	1.387719
C16	H28	1.082302
C16	C20	1.386846
C17	C21	1.382960
C17	H29	1.082098
C18	H30	1.082209
C18	C22	1.384698
C19	C23	1.387976
C19	H31	1.081916
C20	H32	1.081752
C21	H33	1.082228
C22	H34	1.082197
C23	H35	1.081841
C24	H37	1.089531
C24	H38	1.089869
C24	H36	1.086482
C25	H41	1.090290
C25	H39	1.089634
C25	H40	1.086581
C26	H42	1.089892
C26	H44	1.089689
C26	H43	1.086428
C27	H45	1.089322
C27	H47	1.086652
C27	H46	1.089984

Solvation input


CPCM Dielectric	-0.03602289Eh
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	-2950.72163859	Eh
Nuclear Repulsion	3232.56344291	Eh
Electronic Energy	-6183.28508150	Eh
One Electron Energy	-10497.03325833	Eh
Two Electron Energy	4313.74817683	Eh
Potential Energy	-5893.28533379	Eh
Kinetic Energy	2942.56369520	Eh
Virial Ratio	2.00277239
Dispersion correction	-0.022947817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22200	-0.07456	0.14744
y	8.60237	-6.66450	1.93788
z	-2.52982	1.68528	-0.84454
μ [Debye]			5.38619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72163859	Eh
Final Single Point Energy	-2950.7445864
CPCM Dielectric	-0.03602289	Eh
Nuclear Repulsion	3232.56344291	Eh
Dispersion correction	-0.022947817	Eh

Report data

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