Isofenphos_CONF144_gas

Title:	Isofenphos_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382937
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_CONF144_gas
S	2.260801	2.330496	-1.133234
P	1.570548	0.769292	-0.255516
O	0.588867	1.026956	1.022870
O	0.581371	-0.164019	-1.115566
O	-2.561481	-1.286852	-0.023271
O	-0.917584	-1.314223	1.496377
N	2.737926	-0.206902	0.356690
C	2.531557	-1.425772	1.137694
C	3.537322	-2.478294	0.692142
C	2.613544	-1.156118	2.633462
C	-0.650120	1.581040	0.866097
C	-1.778198	0.772249	0.720764
C	0.653054	-0.243640	-2.539314
C	-2.615667	-2.722734	-0.063929
C	-0.763095	2.962676	0.847277
C	-3.019358	1.383720	0.557335
C	-1.674039	-0.710622	0.784871
C	-2.008915	3.550592	0.705935
C	-3.139995	2.762227	0.559353
C	-1.546673	-3.255421	-1.000998
C	-4.014391	-3.086155	-0.519870
C	1.817270	-1.084393	-3.012679
H	1.528313	-1.787402	0.910955
H	3.639395	0.237302	0.449347
H	3.446982	-2.680765	-0.374839
H	3.382802	-3.412478	1.232231
H	4.562166	-2.153723	0.887644
H	2.450621	-2.073562	3.199593
H	3.596790	-0.767090	2.908594
H	1.858309	-0.435775	2.940311
H	-0.296165	-0.684039	-2.844543
H	0.709374	0.763491	-2.959257
H	-2.444432	-3.113843	0.942227
H	0.130236	3.564687	0.940265
H	-3.902054	0.771440	0.435556
H	-2.092488	4.629157	0.700687
H	-4.113772	3.218378	0.444671
H	-0.546888	-2.974751	-0.673708
H	-1.592741	-4.344302	-1.034845
H	-1.697821	-2.882295	-2.015344
H	-4.771271	-2.694530	0.159664
H	-4.123615	-4.170242	-0.549523
H	-4.219281	-2.701977	-1.519975
H	1.789065	-2.083603	-2.577303
H	2.770762	-0.621789	-2.759543
H	1.775701	-1.188043	-4.097313

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	1.919426
P2	N7	1.640281
P2	O3	1.632286
P2	O4	1.609107
O3	C11	1.366263
O4	C13	1.427773
O5	C17	1.331423
O5	C14	1.437479
O6	C17	1.201166
N7	H24	1.009232
N7	C8	1.462258
C8	C10	1.522090
C8	H23	1.090268
C8	C9	1.522459
C9	H27	1.092645
C9	H25	1.089773
C9	H26	1.090079
C10	H29	1.092618
C10	H28	1.090299
C10	H30	1.087856
C11	C15	1.386375
C11	C12	1.395645
C12	C17	1.487906
C12	C16	1.393228
C13	H32	1.092628
C13	C22	1.512064
C13	H31	1.090015
C14	H33	1.092995
C14	C21	1.515383
C14	C20	1.518092
C15	H34	1.081251
C15	C18	1.384807
C16	C19	1.383777
C16	H35	1.081143
C18	H36	1.081811
C18	C19	1.386488
C19	H37	1.081419
C20	H39	1.090381
C20	H38	1.088790
C20	H40	1.091314
C21	H42	1.089979
C21	H41	1.089956
C21	H43	1.090772
C22	H46	1.090368
C22	H44	1.090307
C22	H45	1.089600

Total SCF energy

	Value	Units
Total Energy	-1681.48952892	Eh
Nuclear Repulsion	2388.26133740	Eh
Electronic Energy	-4069.75086632	Eh
One Electron Energy	-7057.31715460	Eh
Two Electron Energy	2987.56628828	Eh
Potential Energy	-3357.38347276	Eh
Kinetic Energy	1675.89394384	Eh
Virial Ratio	2.00333887
Dispersion correction	-0.026925191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01331	-0.74965	-0.73634
y	-26.79920	25.64820	-1.15100
z	-5.02127	4.65906	-0.36220
μ [Debye]			3.59301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48952892	Eh
Final Single Point Energy	-1681.51645411
Nuclear Repulsion	2388.2613374	Eh
Dispersion correction	-0.026925191	Eh

Report data

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