Temephos_CONF93_gas

Title:	Temephos_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392613
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_CONF93_gas
S	-0.157287	-3.767377	-0.602267
S	-2.945083	2.032455	1.889094
S	4.454220	1.113270	-2.936740
P	-4.587099	1.324377	1.220710
P	4.763659	1.086762	-1.049954
O	-4.650109	-0.274441	0.997124
O	4.663305	-0.349554	-0.316944
O	-5.088657	1.836236	-0.204964
O	-5.895304	1.551880	2.106193
O	6.202533	1.555017	-0.547751
O	3.799671	1.967574	-0.135953
C	-1.470295	-2.681242	-0.123202
C	1.242289	-2.684501	-0.520321
C	-3.578929	-1.039501	0.612286
C	3.517505	-1.110085	-0.403970
C	-1.797799	-1.570280	-0.894488
C	1.415723	-1.782145	0.524515
C	-2.218671	-2.969247	1.010510
C	2.219739	-2.791449	-1.502664
C	-2.842738	-0.742579	-0.526805
C	2.544661	-0.984345	0.576159
C	-3.275151	-2.150496	1.379310
C	3.363027	-2.008889	-1.444613
C	-5.077062	3.225351	-0.515645
C	-5.855630	1.394586	3.519332
C	7.381661	1.185000	-1.251515
C	3.188150	3.157043	-0.621055
H	-1.227729	-1.349620	-1.786953
H	0.663008	-1.691696	1.296437
H	-1.966340	-3.829134	1.616610
H	2.083559	-3.478906	-2.327294
H	-3.095254	0.113170	-1.138208
H	2.679703	-0.278704	1.384470
H	-3.856154	-2.368862	2.265281
H	4.120574	-2.084484	-2.212524
H	-5.298587	3.311307	-1.576349
H	-4.100924	3.667531	-0.311126
H	-5.839668	3.759984	0.051946
H	-5.756028	0.343409	3.794252
H	-5.031009	1.958431	3.957539
H	-6.798923	1.772963	3.904811
H	7.597422	0.122921	-1.127223
H	7.294647	1.410063	-2.315239
H	8.196335	1.763952	-0.824062
H	2.729296	2.996619	-1.596735
H	2.422160	3.429375	0.100423
H	3.914201	3.967243	-0.696950

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	1.771482
S1	C12	1.770080
S2	P4	1.909012
S3	P5	1.912176
P4	O9	1.596007
P4	O8	1.595652
P4	O6	1.615605
P5	O11	1.593895
P5	O10	1.594311
P5	O7	1.615666
O6	C14	1.371439
O7	C15	1.377984
O8	C24	1.423481
O9	C25	1.422420
O10	C26	1.422160
O11	C27	1.422715
C12	C16	1.391538
C12	C18	1.388638
C13	C19	1.389908
C13	C17	1.391405
C14	C22	1.383805
C14	C20	1.388405
C15	C21	1.386683
C15	C23	1.383709
C16	H28	1.081741
C16	C20	1.382815
C17	C21	1.383348
C17	H29	1.081954
C18	C22	1.386548
C18	H30	1.081866
C19	C23	1.386679
C19	H31	1.082200
C20	H32	1.081612
C21	H33	1.081449
C22	H34	1.081755
C23	H35	1.081332
C24	H37	1.090961
C24	H38	1.090669
C24	H36	1.086993
C25	H39	1.091089
C25	H40	1.090847
C25	H41	1.086998
C26	H42	1.090877
C26	H44	1.087012
C26	H43	1.090749
C27	H46	1.086939
C27	H47	1.090566
C27	H45	1.090062

Total SCF energy

	Value	Units
Total Energy	-2950.71149642	Eh
Nuclear Repulsion	3345.31773264	Eh
Electronic Energy	-6296.02922906	Eh
One Electron Energy	-10721.28152680	Eh
Two Electron Energy	4425.25229775	Eh
Potential Energy	-5893.35532182	Eh
Kinetic Energy	2942.64382539	Eh
Virial Ratio	2.00274164
Dispersion correction	-0.023238314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02475	1.40249	-0.62226
y	10.42989	-9.46213	0.96776
z	2.84748	-2.24468	0.60280
μ [Debye]			3.30153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71149642	Eh
Final Single Point Energy	-2950.73473473
Nuclear Repulsion	3345.31773264	Eh
Dispersion correction	-0.023238314	Eh

Report data

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