Tebupirimfos_CONF197_gas

Title:	Tebupirimfos_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393192
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF197_gas
S	1.879004	0.821987	1.911060
P	1.778339	0.567705	0.014522
O	2.879237	1.269515	-0.884299
O	0.494258	1.200964	-0.752334
O	1.737429	-0.951189	-0.481964
N	-2.484673	-0.771557	-1.244904
N	-2.695922	0.437459	0.760343
C	-4.502590	-1.047475	0.122947
C	-4.395333	-1.874160	1.411402
C	-4.945297	-1.948530	-1.026600
C	-5.531632	0.070906	0.323701
C	-3.145807	-0.425015	-0.148488
C	4.206936	1.570904	-0.405889
C	-0.739475	0.651660	-0.537011
C	-1.287813	-0.240341	-1.438017
C	-1.505731	0.974503	0.572715
C	5.024920	0.301807	-0.267865
C	4.802621	2.547416	-1.397493
C	1.755472	-2.085103	0.396699
C	0.373122	-2.459842	0.876332
H	-5.360806	-2.323213	1.651389
H	-4.090041	-1.255709	2.254911
H	-3.671304	-2.684315	1.303963
H	-4.254747	-2.775885	-1.185618
H	-5.927848	-2.367926	-0.803356
H	-5.020269	-1.400959	-1.965801
H	-5.635051	0.681377	-0.575234
H	-5.251992	0.726261	1.147313
H	-6.510517	-0.357651	0.546542
H	4.113688	2.050833	0.573091
H	-0.747669	-0.528560	-2.333990
H	-1.142455	1.676118	1.316307
H	5.066606	-0.245100	-1.210256
H	6.045362	0.549793	0.025294
H	4.619982	-0.356370	0.501875
H	4.914791	2.093393	-2.382627
H	5.788932	2.861841	-1.056544
H	4.182475	3.437342	-1.497327
H	2.196636	-2.889856	-0.190968
H	2.412608	-1.886250	1.245982
H	-0.303397	-2.660611	0.046303
H	0.436602	-3.364470	1.482354
H	-0.058150	-1.676385	1.499106

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	1.916155
P2	O4	1.624176
P2	O3	1.585053
P2	O5	1.598503
O3	C13	1.443086
O4	C14	1.367551
O5	C19	1.434620
N6	C12	1.326393
N6	C15	1.323615
N7	C16	1.319157
N7	C12	1.331252
C8	C9	1.534610
C8	C10	1.526220
C8	C12	1.517232
C8	C11	1.532973
C9	H22	1.089584
C9	H21	1.091504
C9	H23	1.091839
C10	H24	1.089340
C10	H26	1.089749
C10	H25	1.091392
C11	H29	1.091575
C11	H27	1.091538
C11	H28	1.089048
C13	H30	1.094271
C13	C18	1.513834
C13	C17	1.516165
C14	C15	1.381359
C14	C16	1.386675
C15	H31	1.085170
C16	H32	1.084971
C17	H34	1.090294
C17	H35	1.090721
C17	H33	1.090388
C18	H37	1.089917
C18	H36	1.090508
C18	H38	1.089273
C19	H39	1.089773
C19	H40	1.092086
C19	C20	1.510420
C20	H41	1.089465
C20	H42	1.090708
C20	H43	1.089793

Total SCF energy

	Value	Units
Total Energy	-1584.17640487	Eh
Nuclear Repulsion	2027.14841789	Eh
Electronic Energy	-3611.32482276	Eh
One Electron Energy	-6202.81197333	Eh
Two Electron Energy	2591.48715058	Eh
Potential Energy	-3163.13966068	Eh
Kinetic Energy	1578.96325581	Eh
Virial Ratio	2.00330163
Dispersion correction	-0.022451550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12151	10.21681	1.09530
y	-12.62759	12.12906	-0.49853
z	0.05770	-0.38191	-0.32421
μ [Debye]			3.16790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17640487	Eh
Final Single Point Energy	-1584.19885642
Nuclear Repulsion	2027.14841789	Eh
Dispersion correction	-0.022451550	Eh

Report data

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