Mecarbam_CONF928_octanol

Title:	Mecarbam_CONF928_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382340
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF928_octanol
S	0.334737	0.537996	1.104873
S	-2.026160	-1.501361	2.185589
P	-1.469228	-0.417361	0.697517
O	-2.507626	0.697872	0.198413
O	-1.114947	-1.155141	-0.673738
O	3.095634	0.814909	-0.141205
O	0.137934	1.199222	-2.616435
O	3.561314	-1.220657	-0.937314
N	1.763368	-0.066967	-1.728703
C	0.509681	1.636125	-0.337354
C	0.807219	0.932685	-1.643471
C	-3.416383	1.371795	1.091555
C	-1.982874	-2.144163	-1.272205
C	1.667689	-0.941298	-2.895397
C	2.867099	-0.235153	-0.902208
C	-2.729564	2.341987	2.022041
C	-2.969989	-1.529162	-2.232990
C	4.212609	0.769225	0.768849
C	3.922066	-0.015151	2.025205
H	1.285182	2.354411	-0.076082
H	-0.408605	2.202734	-0.478798
H	-3.983872	0.627623	1.653901
H	-4.108776	1.893632	0.432712
H	-2.491026	-2.708976	-0.487077
H	-1.312122	-2.828971	-1.789012
H	2.073360	-0.459640	-3.784642
H	0.630808	-1.206862	-3.081482
H	2.220507	-1.854436	-2.708926
H	-2.091788	1.838602	2.748635
H	-3.492102	2.887712	2.579482
H	-2.130446	3.072502	1.477607
H	-3.496676	-2.329395	-2.754368
H	-2.469410	-0.915437	-2.982526
H	-3.716886	-0.919465	-1.726139
H	4.397919	1.815406	1.005266
H	5.090851	0.383422	0.250133
H	3.074482	0.397376	2.571961
H	3.729944	-1.068734	1.826598
H	4.795035	0.043939	2.676882

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	C10	1.821129
S1	P3	2.081570
S2	P3	1.923431
P3	O4	1.603471
P3	O5	1.596927
O4	C12	1.441428
O5	C13	1.445553
O6	C18	1.441499
O6	C15	1.316808
O7	C11	1.210638
O8	C15	1.205979
N9	C15	1.389101
N9	C14	1.461090
N9	C11	1.385926
C10	H20	1.088852
C10	C11	1.513043
C10	H21	1.088256
C12	H23	1.088943
C12	C16	1.509568
C12	H22	1.091819
C13	H24	1.092547
C13	H25	1.089018
C13	C17	1.508552
C14	H26	1.089642
C14	H27	1.086404
C14	H28	1.083605
C16	H31	1.090414
C16	H29	1.089997
C16	H30	1.090881
C17	H34	1.089258
C17	H33	1.090432
C17	H32	1.090691
C18	H36	1.090513
C18	H35	1.088452
C18	C19	1.509335
C19	H39	1.090986
C19	H38	1.089217
C19	H37	1.089734

Solvation input


CPCM Dielectric	-0.02954026Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99273359	Eh
Nuclear Repulsion	2180.24604575	Eh
Electronic Energy	-4142.23877934	Eh
One Electron Energy	-7038.15171647	Eh
Two Electron Energy	2895.91293713	Eh
Potential Energy	-3918.33940127	Eh
Kinetic Energy	1956.34666768	Eh
Virial Ratio	2.00288603
Dispersion correction	-0.022181971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27005	1.27144	0.00139
y	3.96671	-2.42975	1.53696
z	-2.88885	2.80911	-0.07973
μ [Debye]			3.91189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99273359	Eh
Final Single Point Energy	-1962.01491556
CPCM Dielectric	-0.02954026	Eh
Nuclear Repulsion	2180.24604575	Eh
Dispersion correction	-0.022181971	Eh

Report data

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