Mecarbam_CONF459_octanol

Title:	Mecarbam_CONF459_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382396
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_CONF459_octanol
S	-0.012356	-1.405262	0.412512
S	-2.874541	-0.060273	1.733843
P	-1.788459	-0.333625	0.166390
O	-1.251800	0.983232	-0.563132
O	-2.457507	-1.139855	-1.041092
O	3.610683	0.499031	-1.043849
O	0.626729	1.860426	1.999529
O	2.999904	-1.005208	0.487060
N	2.050863	1.094104	0.424671
C	0.672425	-0.483652	1.823191
C	1.126849	0.907858	1.445972
C	-1.960421	2.237820	-0.521599
C	-3.470810	-2.145576	-0.845883
C	2.180550	2.433161	-0.151337
C	2.900256	0.088936	-0.011852
C	-3.245109	2.207499	-1.313460
C	-2.909297	-3.442721	-0.317853
C	4.617461	-0.391906	-1.555943
C	5.289928	0.299737	-2.712810
H	1.472836	-1.094209	2.234125
H	-0.095188	-0.382623	2.589922
H	-1.260399	2.959825	-0.939931
H	-2.146112	2.513916	0.518197
H	-3.913891	-2.286134	-1.830526
H	-4.245520	-1.755371	-0.182600
H	1.474940	3.097143	0.332537
H	1.958062	2.415107	-1.216163
H	3.180671	2.833585	0.002934
H	-3.078126	1.887568	-2.342295
H	-3.668502	3.212433	-1.340620
H	-3.989587	1.552438	-0.859156
H	-3.707950	-4.185105	-0.287517
H	-2.520142	-3.340539	0.695779
H	-2.117732	-3.831750	-0.958927
H	4.153435	-1.326944	-1.874168
H	5.335999	-0.617891	-0.765519
H	6.069431	-0.351250	-3.108867
H	4.589315	0.509393	-3.521499
H	5.761256	1.234106	-2.406541

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	1.818875
S1	P3	2.088905
S2	P3	1.926449
P3	O4	1.598223
P3	O5	1.598638
O4	C12	1.441478
O5	C13	1.440959
O6	C18	1.438614
O6	C15	1.318295
O7	C11	1.209930
O8	C15	1.206646
N9	C11	1.389800
N9	C14	1.463447
N9	C15	1.386500
C10	H20	1.087338
C10	C11	1.511653
C10	H21	1.089639
C12	H23	1.091735
C12	H22	1.089185
C12	C16	1.509432
C13	C17	1.508873
C13	H24	1.088852
C13	H25	1.091961
C14	H28	1.088293
C14	H27	1.087971
C14	H26	1.083001
C16	H31	1.090754
C16	H29	1.090294
C16	H30	1.090822
C17	H33	1.090565
C17	H32	1.090826
C17	H34	1.090364
C18	H36	1.091850
C18	C19	1.506295
C18	H35	1.091276
C19	H37	1.090078
C19	H38	1.090317
C19	H39	1.090411

Solvation input


CPCM Dielectric	-0.02715246Eh
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	-1961.99534370	Eh
Nuclear Repulsion	2138.76538997	Eh
Electronic Energy	-4100.76073367	Eh
One Electron Energy	-6955.98596325	Eh
Two Electron Energy	2855.22522957	Eh
Potential Energy	-3918.36242450	Eh
Kinetic Energy	1956.36708080	Eh
Virial Ratio	2.00287690
Dispersion correction	-0.020077238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63487	-3.55212	1.08275
y	3.17698	-3.02999	0.14699
z	-15.17806	12.98067	-2.19738
μ [Debye]			6.23774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9953437	Eh
Final Single Point Energy	-1962.01542094
CPCM Dielectric	-0.02715246	Eh
Nuclear Repulsion	2138.76538997	Eh
Dispersion correction	-0.020077238	Eh

Report data

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