Isofenphos_CONF178_water

Title:	Isofenphos_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382890
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_CONF178_water
S	2.648905	1.352606	0.813844
P	1.325862	0.069889	0.253014
O	-0.088768	0.126542	1.090666
O	0.765466	0.232319	-1.238331
O	-1.820953	-1.243221	-0.418839
O	-2.837841	0.006606	-1.964300
N	1.765865	-1.504588	0.388506
C	2.748506	-2.003596	1.356605
C	2.215037	-1.997052	2.780813
C	3.172950	-3.396175	0.924638
C	-0.966737	1.163161	0.906364
C	-2.005262	1.070723	-0.024002
C	1.266669	1.172059	-2.207504
C	-1.989953	-2.462428	-1.185884
C	-0.788895	2.314930	1.658612
C	-2.854369	2.167417	-0.176171
C	-2.254690	-0.100850	-0.907557
C	-1.651916	3.386442	1.498769
C	-2.687811	3.314303	0.578109
C	-1.841580	-3.592275	-0.191428
C	-0.969299	-2.551302	-2.303319
C	0.350190	2.364020	-2.319711
H	3.613781	-1.341455	1.299346
H	1.036558	-2.176336	0.166847
H	1.309936	-2.602120	2.861467
H	1.979530	-0.985136	3.113189
H	2.954824	-2.405477	3.470393
H	2.325725	-4.086093	0.937063
H	3.592195	-3.391595	-0.081463
H	3.928878	-3.789160	1.603869
H	2.277855	1.481201	-1.938970
H	1.322236	0.627179	-3.149084
H	-2.999647	-2.472699	-1.602247
H	0.025804	2.363484	2.368469
H	-3.661471	2.116068	-0.894243
H	-1.508798	4.279862	2.091589
H	-3.365206	4.147163	0.449426
H	-0.845072	-3.603167	0.254579
H	-2.580049	-3.525619	0.607741
H	-1.988973	-4.544134	-0.700660
H	0.047748	-2.599616	-1.912490
H	-1.034045	-1.719181	-3.003115
H	-1.148108	-3.466016	-2.868912
H	0.729080	3.032845	-3.093340
H	0.304760	2.924769	-1.385010
H	-0.660903	2.069225	-2.600569

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	1.926223
P2	O4	1.601417
P2	N7	1.640408
P2	O3	1.645007
O3	C11	1.370903
O4	C13	1.440004
O5	C17	1.316049
O5	C14	1.450305
O6	C17	1.211742
N7	H24	1.016005
N7	C8	1.466904
C8	H23	1.091059
C8	C9	1.520855
C8	C10	1.518560
C9	H25	1.091705
C9	H27	1.090695
C9	H26	1.090831
C10	H28	1.092672
C10	H29	1.089966
C10	H30	1.089596
C11	C15	1.387111
C11	C12	1.397376
C12	C16	1.395305
C12	C17	1.488445
C13	H31	1.090952
C13	H32	1.089291
C13	C22	1.507745
C14	H33	1.092220
C14	C21	1.516013
C14	C20	1.512452
C15	H34	1.081660
C15	C18	1.385097
C16	C19	1.382761
C16	H35	1.081516
C18	C19	1.387767
C18	H36	1.081720
C19	H37	1.081240
C20	H38	1.091819
C20	H39	1.090161
C20	H40	1.089531
C21	H43	1.090215
C21	H42	1.089189
C21	H41	1.090626
C22	H45	1.090949
C22	H44	1.090590
C22	H46	1.089997

Solvation input


CPCM Dielectric	-0.03192714Eh
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	-1681.49841849	Eh
Nuclear Repulsion	2419.20929771	Eh
Electronic Energy	-4100.70771620	Eh
One Electron Energy	-7119.69639951	Eh
Two Electron Energy	3018.98868331	Eh
Potential Energy	-3357.34986090	Eh
Kinetic Energy	1675.85144240	Eh
Virial Ratio	2.00336962
Dispersion correction	-0.028446872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.40143	-4.50100	-0.09957
y	-18.62258	17.24846	-1.37412
z	-4.01241	4.03903	0.02662
μ [Debye]			3.50255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49841849	Eh
Final Single Point Energy	-1681.52686536
CPCM Dielectric	-0.03192714	Eh
Nuclear Repulsion	2419.20929771	Eh
Dispersion correction	-0.028446872	Eh

Report data

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