Isofenphos_CONF59_water

Title:	Isofenphos_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382888
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_CONF59_water
S	2.751155	1.623053	-0.330740
P	1.458449	0.327089	0.265358
O	0.397038	0.846083	1.397339
O	0.458401	-0.206491	-0.876164
O	-2.633385	-1.053176	-0.260602
O	-1.475377	-1.239870	1.647275
N	2.068578	-0.956544	1.093426
C	3.280839	-1.659304	0.653310
C	3.824975	-2.465703	1.820189
C	3.026818	-2.535239	-0.565427
C	-0.714297	1.573339	1.049567
C	-1.900620	0.915642	0.728197
C	0.462816	0.228405	-2.248708
C	-2.788820	-2.491160	-0.396964
C	-0.630630	2.954789	1.010182
C	-3.010588	1.674045	0.366146
C	-1.968242	-0.569057	0.769439
C	-1.750635	3.695668	0.663396
C	-2.940246	3.057580	0.341781
C	-1.552516	-3.078714	-1.048401
C	-4.039186	-2.701936	-1.220024
C	-0.407955	1.440032	-2.467784
H	4.011207	-0.891380	0.391853
H	1.361881	-1.586491	1.464234
H	4.736353	-2.986515	1.527134
H	3.104210	-3.217219	2.150061
H	4.061883	-1.825659	2.670043
H	3.924365	-3.094639	-0.831565
H	2.229002	-3.254495	-0.367143
H	2.740158	-1.943424	-1.436151
H	1.487717	0.424525	-2.567386
H	0.093445	-0.624643	-2.816763
H	-2.931420	-2.923825	0.595283
H	0.304042	3.442837	1.252741
H	-3.939402	1.182008	0.109935
H	-1.688189	4.775267	0.638541
H	-3.812747	3.635346	0.069380
H	-1.699408	-4.148634	-1.197179
H	-1.370582	-2.627480	-2.025619
H	-0.659775	-2.954128	-0.434883
H	-4.913162	-2.262970	-0.738007
H	-4.223117	-3.770387	-1.328606
H	-3.940198	-2.275493	-2.219514
H	-1.438901	1.257124	-2.165975
H	-0.409954	1.681948	-3.531428
H	-0.032070	2.310778	-1.930350

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	1.925083
P2	O4	1.608688
P2	O3	1.636255
P2	N7	1.644891
O3	C11	1.372921
O4	C13	1.439802
O5	C17	1.318245
O5	C14	1.452774
O6	C17	1.209753
N7	H24	1.016736
N7	C8	1.468724
C8	H23	1.091561
C8	C10	1.522205
C8	C9	1.519200
C9	H27	1.089970
C9	H25	1.089833
C9	H26	1.092288
C10	H28	1.090573
C10	H30	1.091137
C10	H29	1.092317
C11	C15	1.384542
C11	C12	1.393989
C12	C17	1.486810
C12	C16	1.392223
C13	H32	1.089409
C13	H31	1.091073
C13	C22	1.508070
C14	C20	1.515928
C14	H33	1.091828
C14	C21	1.511711
C15	C18	1.386929
C15	H34	1.081960
C16	C19	1.385536
C16	H35	1.081869
C18	H36	1.081689
C18	C19	1.387720
C19	H37	1.081330
C20	H40	1.090373
C20	H39	1.091635
C20	H38	1.090156
C21	H43	1.091161
C21	H42	1.089591
C21	H41	1.090351
C22	H45	1.090810
C22	H46	1.090102
C22	H44	1.089676

Solvation input


CPCM Dielectric	-0.03273459Eh
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	-1681.49879856	Eh
Nuclear Repulsion	2404.08347888	Eh
Electronic Energy	-4085.58227744	Eh
One Electron Energy	-7089.78521883	Eh
Two Electron Energy	3004.20294139	Eh
Potential Energy	-3357.34545416	Eh
Kinetic Energy	1675.84665559	Eh
Virial Ratio	2.00337271
Dispersion correction	-0.028322475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.59863	0.90601	-1.69262
y	-20.76430	19.53032	-1.23398
z	-13.63843	11.86194	-1.77649
μ [Debye]			6.98120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49879856	Eh
Final Single Point Energy	-1681.52712104
CPCM Dielectric	-0.03273459	Eh
Nuclear Repulsion	2404.08347888	Eh
Dispersion correction	-0.028322475	Eh

Report data

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