Temephos_CONF522_octanol

Title:	Temephos_CONF522_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392408
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_CONF522_octanol
S	-0.301849	-3.200203	-0.966215
S	-4.849179	2.356009	-0.630523
S	4.833017	1.388506	-2.236280
P	-5.319224	1.240640	0.856504
P	5.304333	0.793968	-0.476306
O	-4.105718	0.508025	1.633344
O	5.024759	-0.765449	-0.144313
O	-6.264811	-0.002024	0.555347
O	-6.056024	1.940969	2.080895
O	6.835307	0.901582	-0.057620
O	4.570523	1.492325	0.750342
C	-1.405826	-2.050683	-0.195350
C	1.277288	-2.447571	-0.697201
C	-3.227323	-0.334315	0.984221
C	3.777691	-1.322637	-0.337397
C	-1.228088	-0.672761	-0.285298
C	1.659041	-1.980940	0.558425
C	-2.509951	-2.559434	0.480199
C	2.169772	-2.374780	-1.759921
C	-2.129980	0.187893	0.317132
C	2.900842	-1.396728	0.735126
C	-3.433903	-1.700925	1.056456
C	3.430070	-1.822486	-1.579969
C	-7.354732	0.097663	-0.368445
C	-5.599661	3.187486	2.616580
C	7.881790	0.531942	-0.961679
C	4.326835	2.903245	0.766970
H	-0.380637	-0.259080	-0.816015
H	0.983575	-2.054247	1.400955
H	-2.653711	-3.628794	0.569084
H	1.883578	-2.734108	-2.740087
H	-1.976917	1.257576	0.267254
H	3.192851	-1.021449	1.707392
H	-4.289248	-2.099052	1.586725
H	4.124764	-1.769646	-2.407334
H	-7.008306	0.412833	-1.352785
H	-8.111975	0.795151	-0.008977
H	-7.790445	-0.895521	-0.441527
H	-4.632122	3.071592	3.106191
H	-5.525313	3.949210	1.839775
H	-6.336756	3.498195	3.352847
H	7.844481	-0.532955	-1.193781
H	7.824858	1.107705	-1.885924
H	8.819576	0.753747	-0.458257
H	3.775135	3.110307	1.680569
H	5.261762	3.464077	0.778484
H	3.729009	3.208828	-0.091804

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	1.769886
S1	C12	1.770422
S2	P4	1.917352
S3	P5	1.916539
P4	O6	1.616416
P4	O9	1.591373
P4	O8	1.590297
P5	O11	1.590863
P5	O10	1.590836
P5	O7	1.618692
O6	C14	1.379302
O7	C15	1.379463
O8	C24	1.432221
O9	C25	1.431443
O10	C26	1.431462
O11	C27	1.431906
C12	C18	1.390786
C12	C16	1.392247
C13	C19	1.389676
C13	C17	1.392866
C14	C20	1.386315
C14	C22	1.384022
C15	C21	1.387321
C15	C23	1.383718
C16	C20	1.384578
C16	H28	1.082112
C17	C21	1.383689
C17	H29	1.082352
C18	C22	1.386650
C18	H30	1.082635
C19	C23	1.387718
C19	H31	1.082474
C20	H32	1.081729
C21	H33	1.082315
C22	H34	1.082269
C23	H35	1.081631
C24	H38	1.087015
C24	H37	1.090469
C24	H36	1.090077
C25	H40	1.090494
C25	H39	1.090542
C25	H41	1.087170
C26	H42	1.090536
C26	H43	1.090400
C26	H44	1.087232
C27	H47	1.090078
C27	H45	1.087157
C27	H46	1.090300

Solvation input


CPCM Dielectric	-0.02910775Eh
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	-2950.73556112	Eh
Nuclear Repulsion	3295.60455482	Eh
Electronic Energy	-6246.34011595	Eh
One Electron Energy	-10622.95473619	Eh
Two Electron Energy	4376.61462025	Eh
Potential Energy	-5893.30520281	Eh
Kinetic Energy	2942.56964169	Eh
Virial Ratio	2.00277510
Dispersion correction	-0.023019911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96643	1.00439	0.03796
y	6.74866	-6.28054	0.46812
z	4.91044	-3.43734	1.47311
μ [Debye]			3.93004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73556112	Eh
Final Single Point Energy	-2950.75858103
CPCM Dielectric	-0.02910775	Eh
Nuclear Repulsion	3295.60455482	Eh
Dispersion correction	-0.023019911	Eh

Report data

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