Isofenphos_CONF136_water

Title:	Isofenphos_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382894
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF136_water
S	2.411486	2.139529	0.480028
P	1.380724	0.644976	-0.173230
O	-0.054048	1.013861	-0.882972
O	1.925274	-0.067717	-1.500456
O	-1.335389	-1.457731	-0.695535
O	-3.407136	-1.026945	-1.419428
N	1.105484	-0.516516	0.948015
C	1.288507	-0.405941	2.394923
C	0.025992	0.091093	3.082700
C	1.729063	-1.758344	2.932336
C	-1.150673	1.422883	-0.172054
C	-2.290117	0.617438	-0.142016
C	3.330954	-0.216550	-1.758627
C	-1.294552	-2.770337	-1.316626
C	-1.158965	2.678691	0.418872
C	-3.430399	1.095165	0.503481
C	-2.403211	-0.697779	-0.830566
C	-2.293249	3.122909	1.078378
C	-3.429379	2.327719	1.131834
C	-0.425336	-3.639287	-0.434582
C	-0.752353	-2.638066	-2.723690
C	3.992268	-1.234762	-0.861777
H	2.090605	0.313937	2.561443
H	0.494378	-1.273098	0.664640
H	-0.811756	-0.584132	2.896093
H	-0.252032	1.083744	2.725754
H	0.172836	0.152400	4.161814
H	0.975795	-2.524955	2.735217
H	2.666160	-2.078498	2.476057
H	1.877832	-1.709685	4.010988
H	3.390429	-0.524494	-2.801228
H	3.819567	0.756202	-1.670173
H	-2.306044	-3.178618	-1.338146
H	-0.283768	3.309798	0.346124
H	-4.322396	0.483323	0.526225
H	-2.289954	4.101230	1.539888
H	-4.316698	2.674490	1.643168
H	-0.813141	-3.693852	0.583235
H	-0.410889	-4.652511	-0.836140
H	0.606480	-3.283300	-0.400944
H	-0.697378	-3.623975	-3.185347
H	0.252162	-2.212448	-2.716804
H	-1.390825	-2.014890	-3.349948
H	5.016661	-1.389507	-1.201601
H	3.478445	-2.195739	-0.899117
H	4.035729	-0.902803	0.175844

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	P2	1.929483
P2	O3	1.642675
P2	N7	1.637685
P2	O4	1.601872
O3	C11	1.369412
O4	C13	1.436920
O5	C14	1.452707
O5	C17	1.317575
O6	C17	1.209535
N7	C8	1.462623
N7	H24	1.013000
C8	H23	1.090557
C8	C9	1.521192
C8	C10	1.520492
C9	H27	1.090784
C9	H25	1.092050
C9	H26	1.090900
C10	H30	1.089950
C10	H29	1.090339
C10	H28	1.092685
C11	C15	1.387918
C11	C12	1.395699
C12	C16	1.394680
C12	C17	1.488854
C13	H31	1.088753
C13	H32	1.092160
C13	C22	1.509448
C14	C20	1.512816
C14	C21	1.513706
C14	H33	1.090996
C15	H34	1.081461
C15	C18	1.385236
C16	H35	1.081909
C16	C19	1.383480
C18	H36	1.081718
C18	C19	1.387795
C19	H37	1.081225
C20	H38	1.090560
C20	H39	1.089991
C20	H40	1.092018
C21	H43	1.090043
C21	H41	1.090030
C21	H42	1.090985
C22	H46	1.090295
C22	H45	1.090360
C22	H44	1.090324

Solvation input


CPCM Dielectric	-0.03146996Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1681.49739628	Eh
Nuclear Repulsion	2406.80169134	Eh
Electronic Energy	-4088.29908762	Eh
One Electron Energy	-7094.27795145	Eh
Two Electron Energy	3005.97886383	Eh
Potential Energy	-3357.35007108	Eh
Kinetic Energy	1675.85267479	Eh
Virial Ratio	2.00336827
Dispersion correction	-0.028414977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87138	-8.32828	0.54310
y	-22.80609	20.81136	-1.99473
z	8.20979	-7.07191	1.13788
μ [Debye]			5.99814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49739628	Eh
Final Single Point Energy	-1681.52581126
CPCM Dielectric	-0.03146996	Eh
Nuclear Repulsion	2406.80169134	Eh
Dispersion correction	-0.028414977	Eh

Report data

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