Tebupirimfos_CONF406_water

Title:	Tebupirimfos_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392803
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_CONF406_water
S	1.566630	-1.037213	2.093189
P	1.786808	-0.024333	0.481591
O	3.065648	0.901899	0.502188
O	0.620854	1.062719	0.159458
O	1.773376	-0.861207	-0.877431
N	-2.528458	0.019810	-1.267906
N	-2.777555	0.249687	1.058099
C	-4.709889	-0.433729	-0.240528
C	-5.150198	-0.669786	-1.682188
C	-5.573483	0.676351	0.368446
C	-4.902417	-1.726729	0.561107
C	-3.251201	-0.030816	-0.155962
C	3.391818	2.003444	-0.402245
C	-0.687469	0.665946	0.053644
C	-1.250906	0.362567	-1.167118
C	-1.507305	0.594848	1.165895
C	4.367613	2.874977	0.354105
C	3.964716	1.479753	-1.700530
C	2.257680	-2.218199	-0.960756
C	3.761164	-2.303732	-0.875258
H	-5.049987	0.226925	-2.294341
H	-6.201964	-0.960922	-1.694712
H	-4.582784	-1.467518	-2.161950
H	-5.439711	1.621733	-0.160863
H	-6.628437	0.405098	0.300425
H	-5.340902	0.842188	1.419758
H	-4.288421	-2.537312	0.163533
H	-5.945092	-2.045311	0.511383
H	-4.645300	-1.593559	1.611870
H	2.479910	2.569590	-0.599557
H	-0.669819	0.407254	-2.081759
H	-1.130522	0.833738	2.154210
H	4.620884	3.744338	-0.252169
H	3.940167	3.234978	1.289997
H	5.292022	2.338623	0.574140
H	4.841446	0.855375	-1.522974
H	4.275041	2.324640	-2.315725
H	3.237041	0.909484	-2.275733
H	1.784340	-2.814151	-0.178352
H	1.900133	-2.580979	-1.922505
H	4.243991	-1.697404	-1.641252
H	4.135410	-1.997729	0.102384
H	4.062442	-3.339990	-1.030742

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	1.916156
P2	O4	1.626315
P2	O5	1.596082
P2	O3	1.579165
O3	C13	1.462117
O4	C14	1.371253
O5	C19	1.443233
N6	C12	1.327155
N6	C15	1.326567
N7	C16	1.320716
N7	C12	1.333029
C8	C12	1.515672
C8	C9	1.525771
C8	C11	1.533471
C8	C10	1.532619
C9	H21	1.090350
C9	H22	1.091388
C9	H23	1.090186
C10	H26	1.089428
C10	H24	1.091701
C10	H25	1.091390
C11	H29	1.089929
C11	H28	1.091393
C11	H27	1.091834
C13	C18	1.512616
C13	H30	1.091343
C13	C17	1.511228
C14	C15	1.378318
C14	C16	1.383578
C15	H31	1.084540
C16	H32	1.084343
C17	H33	1.089726
C17	H35	1.091157
C17	H34	1.090048
C18	H36	1.090885
C18	H37	1.090230
C18	H38	1.088842
C19	C20	1.508340
C19	H40	1.088306
C19	H39	1.091497
C20	H42	1.090634
C20	H41	1.089726
C20	H43	1.090309

Solvation input


CPCM Dielectric	-0.02369738Eh
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	-1584.18478595	Eh
Nuclear Repulsion	2001.33780673	Eh
Electronic Energy	-3585.52259268	Eh
One Electron Energy	-6151.72135165	Eh
Two Electron Energy	2566.19875897	Eh
Potential Energy	-3163.10055967	Eh
Kinetic Energy	1578.91577372	Eh
Virial Ratio	2.00333711
Dispersion correction	-0.021163785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.50618	7.87133	1.36516
y	-0.73737	1.33675	0.59938
z	-12.23315	10.24517	-1.98798
μ [Debye]			6.31623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18478595	Eh
Final Single Point Energy	-1584.20594974
CPCM Dielectric	-0.02369738	Eh
Nuclear Repulsion	2001.33780673	Eh
Dispersion correction	-0.021163785	Eh

Report data

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