Isofenphos_CONF129_gas

Title:	Isofenphos_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382942
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_CONF129_gas
S	2.388963	1.633492	1.022774
P	1.150543	0.308173	0.399222
O	-0.326930	0.300453	1.084159
O	0.704745	0.440792	-1.137255
O	-1.781467	-1.246532	-0.528210
O	-2.822688	-0.131428	-2.160906
N	1.625029	-1.257747	0.618789
C	2.662720	-1.682795	1.555587
C	2.150861	-1.752991	2.987860
C	3.230040	-3.012758	1.083051
C	-1.266032	1.250761	0.802528
C	-2.209061	1.052759	-0.207731
C	1.576941	0.974819	-2.136334
C	-1.838654	-2.477588	-1.267148
C	-1.260347	2.417133	1.552791
C	-3.144856	2.059655	-0.439828
C	-2.292171	-0.152500	-1.081599
C	-2.212089	3.393858	1.317113
C	-3.157656	3.216506	0.317778
C	-1.739717	-3.588014	-0.239753
C	-0.724488	-2.544572	-2.296685
C	2.728795	0.050169	-2.465300
H	3.450393	-0.929210	1.504599
H	0.895494	-1.942492	0.465550
H	2.940927	-2.068025	3.670327
H	1.327655	-2.464874	3.078884
H	1.793780	-0.777908	3.318368
H	2.472013	-3.800102	1.106108
H	3.609202	-2.936770	0.064431
H	4.047605	-3.332678	1.728708
H	0.941296	1.131070	-3.007065
H	1.948910	1.948101	-1.808492
H	-2.803393	-2.541094	-1.777000
H	-0.504711	2.546419	2.315794
H	-3.870400	1.921097	-1.229506
H	-2.206421	4.298695	1.910013
H	-3.900682	3.978346	0.126393
H	-2.539916	-3.525617	0.497115
H	-1.810298	-4.557287	-0.732832
H	-0.787531	-3.561065	0.294455
H	-0.800442	-1.740356	-3.025885
H	-0.783335	-3.489988	-2.836840
H	0.258218	-2.489509	-1.825805
H	2.378597	-0.938284	-2.760499
H	3.406417	-0.059646	-1.619360
H	3.300466	0.466564	-3.295011

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	1.918065
P2	O4	1.605330
P2	N7	1.650894
P2	O3	1.628535
O3	C11	1.365399
O4	C13	1.429710
O5	C17	1.328143
O5	C14	1.436941
O6	C17	1.202828
N7	H24	1.012215
N7	C8	1.461184
C8	H23	1.091292
C8	C9	1.522607
C8	C10	1.521165
C9	H26	1.092122
C9	H25	1.090510
C9	H27	1.089738
C10	H28	1.093182
C10	H29	1.089553
C10	H30	1.089786
C11	C15	1.386849
C11	C12	1.396113
C12	C16	1.394066
C12	C17	1.491041
C13	H32	1.092300
C13	H31	1.089326
C13	C22	1.513263
C14	H33	1.093025
C14	C21	1.518486
C14	C20	1.516039
C15	H34	1.081607
C15	C18	1.383961
C16	C19	1.382908
C16	H35	1.081297
C18	H36	1.081801
C18	C19	1.387163
C19	H37	1.081257
C20	H40	1.092137
C20	H38	1.089581
C20	H39	1.089770
C21	H43	1.091087
C21	H41	1.088239
C21	H42	1.090432
C22	H45	1.089424
C22	H46	1.090235
C22	H44	1.089413

Total SCF energy

	Value	Units
Total Energy	-1681.48646022	Eh
Nuclear Repulsion	2405.53152407	Eh
Electronic Energy	-4087.01798428	Eh
One Electron Energy	-7091.46352427	Eh
Two Electron Energy	3004.44553998	Eh
Potential Energy	-3357.39604297	Eh
Kinetic Energy	1675.90958276	Eh
Virial Ratio	2.00332767
Dispersion correction	-0.027300271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.43813	-11.31392	0.12421
y	-23.63453	22.56363	-1.07090
z	-4.01525	3.96747	-0.04778
μ [Debye]			2.74295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48646022	Eh
Final Single Point Energy	-1681.51376049
Nuclear Repulsion	2405.53152407	Eh
Dispersion correction	-0.027300271	Eh

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