Temephos_CONF359_water

Title:	Temephos_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392118
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_CONF359_water
S	-0.013382	-2.971086	-0.523727
S	-6.246599	-1.013657	1.265207
S	5.523244	0.457416	-2.652252
P	-5.752392	0.756791	0.728554
P	5.745844	0.965046	-0.822386
O	-4.164110	1.061718	0.669885
O	5.067632	-0.036342	0.265409
O	-6.251126	1.969181	1.631049
O	-6.191196	1.240947	-0.722424
O	7.223047	1.040242	-0.233295
O	5.174973	2.411500	-0.502422
C	-1.262410	-1.771108	-0.162273
C	1.469944	-2.035621	-0.277686
C	-3.228729	0.090661	0.379573
C	3.865575	-0.676829	0.053335
C	-1.356542	-1.205640	1.106979
C	2.618842	-2.721165	0.105655
C	-2.167995	-1.407364	-1.150400
C	1.533529	-0.662505	-0.493216
C	-2.336380	-0.267614	1.378575
C	3.820710	-2.045836	0.254919
C	-3.163023	-0.478208	-0.880468
C	2.723897	0.021337	-0.311763
C	-6.178105	1.898292	3.061228
C	-7.518968	0.995728	-1.206465
C	8.148158	-0.033326	-0.455065
C	5.176006	2.971753	0.822239
H	-0.663207	-1.492507	1.886597
H	2.586554	-3.787359	0.291444
H	-2.095939	-1.835772	-2.141128
H	0.655504	-0.108154	-0.796660
H	-2.410469	0.180237	2.360942
H	4.713209	-2.584336	0.546258
H	-3.857239	-0.188495	-1.658442
H	2.744205	1.093476	-0.458416
H	-6.839927	1.122590	3.444969
H	-6.501351	2.865862	3.434746
H	-5.159030	1.707993	3.398316
H	-7.556974	1.391593	-2.217348
H	-7.733826	-0.072187	-1.229114
H	-8.261918	1.504910	-0.593463
H	8.328671	-0.174471	-1.520397
H	9.076229	0.250622	0.032782
H	7.785100	-0.964607	-0.020439
H	6.186548	3.237318	1.128692
H	4.568625	3.870855	0.775208
H	4.738855	2.287223	1.547909

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	1.770844
S1	C12	1.769369
S2	P4	1.914869
S3	P5	1.911975
P4	O8	1.591579
P4	O9	1.591318
P4	O6	1.618352
P5	O10	1.592109
P5	O11	1.587608
P5	O7	1.626668
O6	C14	1.379192
O7	C15	1.378456
O8	C24	1.433795
O9	C25	1.434366
O10	C26	1.434420
O11	C27	1.438267
C12	C16	1.392701
C12	C18	1.388808
C13	C19	1.391382
C13	C17	1.391721
C14	C20	1.386598
C14	C22	1.384064
C15	C21	1.384496
C15	C23	1.387141
C16	C20	1.383380
C16	H28	1.082040
C17	C21	1.386664
C17	H29	1.082742
C18	C22	1.387903
C18	H30	1.081789
C19	H31	1.081809
C19	C23	1.384753
C20	H32	1.082176
C21	H33	1.082319
C22	H34	1.082180
C23	H35	1.082313
C24	H38	1.090117
C24	H37	1.086368
C24	H36	1.089486
C25	H41	1.089501
C25	H39	1.086296
C25	H40	1.089550
C26	H43	1.086249
C26	H42	1.089697
C26	H44	1.089952
C27	H45	1.088868
C27	H46	1.086052
C27	H47	1.089164

Solvation input


CPCM Dielectric	-0.03972575Eh
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	-2950.72183223	Eh
Nuclear Repulsion	3264.16318718	Eh
Electronic Energy	-6214.88501941	Eh
One Electron Energy	-10559.86264638	Eh
Two Electron Energy	4344.97762697	Eh
Potential Energy	-5893.27927384	Eh
Kinetic Energy	2942.55744161	Eh
Virial Ratio	2.00277459
Dispersion correction	-0.023749254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25720	0.22128	-0.03592
y	7.06581	-5.70177	1.36404
z	8.27635	-6.05159	2.22476
μ [Debye]			6.63377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72183223	Eh
Final Single Point Energy	-2950.74558149
CPCM Dielectric	-0.03972575	Eh
Nuclear Repulsion	3264.16318718	Eh
Dispersion correction	-0.023749254	Eh

Report data

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