Mecarbam_CONF654_octanol

Title:	Mecarbam_CONF654_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382378
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_CONF654_octanol
S	-0.208300	1.147902	-0.786997
S	-2.969704	1.031927	1.255596
P	-1.901994	0.152481	-0.087808
O	-2.632356	-0.173670	-1.474041
O	-1.279641	-1.264633	0.313125
O	3.491291	-1.006069	-0.860578
O	0.856689	0.056598	2.595691
O	2.797496	1.115210	-0.731169
N	2.080482	-0.468145	0.774230
C	0.578763	1.552602	0.802206
C	1.196584	0.345984	1.471475
C	-3.750856	0.586173	-1.973268
C	-2.089661	-2.275581	0.959714
C	2.330053	-1.812318	1.293830
C	2.795634	-0.021313	-0.325993
C	-3.343732	1.933474	-2.516137
C	-1.781275	-2.356778	2.433152
C	4.376140	-0.697044	-1.952957
C	5.684739	-0.114645	-1.474458
H	-0.171220	1.957236	1.481653
H	1.301671	2.339891	0.602006
H	-4.498740	0.691553	-1.184994
H	-4.176958	-0.036355	-2.758742
H	-1.845365	-3.210163	0.453529
H	-3.153197	-2.082789	0.793497
H	2.164176	-2.555958	0.518444
H	1.639896	-2.014204	2.104070
H	3.344463	-1.908157	1.678169
H	-4.218168	2.412837	-2.958104
H	-2.585053	1.844127	-3.294290
H	-2.968063	2.595744	-1.735411
H	-2.369112	-3.164492	2.872778
H	-2.041002	-1.432248	2.949935
H	-0.727577	-2.576913	2.612403
H	3.878085	-0.039429	-2.665879
H	4.538487	-1.656223	-2.441303
H	6.182854	-0.781057	-0.769655
H	6.346497	0.015253	-2.331852
H	5.559385	0.860316	-1.004496

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	P3	2.085264
S1	C10	1.819015
S2	P3	1.928254
P3	O4	1.600452
P3	O5	1.598838
O4	C12	1.441399
O5	C13	1.447835
O6	C18	1.439356
O6	C15	1.318887
O7	C11	1.209601
O8	C15	1.206588
N9	C14	1.462556
N9	C15	1.386215
N9	C11	1.389328
C10	H20	1.089886
C10	C11	1.511804
C10	H21	1.087428
C12	H23	1.089070
C12	C16	1.508535
C12	H22	1.091701
C13	C17	1.507552
C13	H24	1.090572
C13	H25	1.093575
C14	H26	1.087078
C14	H28	1.089004
C14	H27	1.083311
C16	H31	1.090533
C16	H30	1.090458
C16	H29	1.090762
C17	H34	1.091270
C17	H33	1.090540
C17	H32	1.091433
C18	C19	1.510159
C18	H36	1.088514
C18	H35	1.090309
C19	H39	1.089554
C19	H38	1.090835
C19	H37	1.090399

Solvation input


CPCM Dielectric	-0.02731298Eh
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	-1961.99368148	Eh
Nuclear Repulsion	2142.79574848	Eh
Electronic Energy	-4104.78942996	Eh
One Electron Energy	-6964.16370732	Eh
Two Electron Energy	2859.37427736	Eh
Potential Energy	-3918.34569300	Eh
Kinetic Energy	1956.35201152	Eh
Virial Ratio	2.00288377
Dispersion correction	-0.020521134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75813	-6.78486	0.97327
y	-8.66774	7.06213	-1.60562
z	-4.70368	3.03471	-1.66897
μ [Debye]			6.38529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99368148	Eh
Final Single Point Energy	-1962.01420261
CPCM Dielectric	-0.02731298	Eh
Nuclear Repulsion	2142.79574848	Eh
Dispersion correction	-0.020521134	Eh

Report data

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