Mecarbam_CONF832_octanol

Title:	Mecarbam_CONF832_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382362
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_CONF832_octanol
S	0.104232	-1.377028	0.702985
S	-2.765046	0.125859	1.813068
P	-1.711326	-0.430294	0.297520
O	-1.262066	0.724051	-0.712141
O	-2.366134	-1.492003	-0.699384
O	3.669923	0.446821	-1.068589
O	0.625439	2.123263	1.739453
O	3.095172	-0.852746	0.652249
N	2.054135	1.169334	0.275579
C	0.763857	-0.215917	1.937437
C	1.154764	1.113463	1.334241
C	-1.983439	1.967867	-0.836613
C	-3.208814	-2.574577	-0.257384
C	2.106538	2.397954	-0.517131
C	2.955607	0.152659	0.000139
C	-3.314637	1.803592	-1.529073
C	-4.364339	-2.710499	-1.213912
C	4.728314	-0.456505	-1.433596
C	5.409771	0.116312	-2.648936
H	1.593163	-0.717999	2.429321
H	-0.001908	-0.023029	2.688145
H	-1.320647	2.610889	-1.413961
H	-2.108074	2.414446	0.151579
H	-3.568120	-2.381978	0.755816
H	-2.604007	-3.482336	-0.232845
H	1.348368	3.083790	-0.159655
H	1.905965	2.183384	-1.564615
H	3.074262	2.887878	-0.426924
H	-3.206581	1.332294	-2.506220
H	-3.757780	2.789030	-1.680192
H	-4.016348	1.218129	-0.933818
H	-4.982126	-3.556815	-0.911845
H	-4.024404	-2.893977	-2.233639
H	-4.991608	-1.818465	-1.209271
H	4.313233	-1.443688	-1.644076
H	5.428285	-0.549892	-0.600937
H	5.829775	1.102474	-2.448476
H	6.229210	-0.541138	-2.939316
H	4.727836	0.192496	-3.496318

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	1.818559
S1	P3	2.087333
S2	P3	1.927827
P3	O5	1.596815
P3	O4	1.598050
O4	C12	1.443243
O5	C13	1.441333
O6	C18	1.438548
O6	C15	1.318696
O7	C11	1.209991
O8	C15	1.206468
N9	C11	1.390236
N9	C14	1.463093
N9	C15	1.386415
C10	H20	1.087099
C10	C11	1.511259
C10	H21	1.089571
C12	H23	1.091554
C12	H22	1.089083
C12	C16	1.509495
C13	H25	1.091064
C13	H24	1.092140
C13	C17	1.506207
C14	H28	1.088417
C14	H27	1.087884
C14	H26	1.083043
C16	H31	1.090639
C16	H29	1.090236
C16	H30	1.091009
C17	H33	1.090442
C17	H34	1.090510
C17	H32	1.090484
C18	H36	1.091788
C18	C19	1.506504
C18	H35	1.091386
C19	H39	1.090365
C19	H38	1.089973
C19	H37	1.090460

Solvation input


CPCM Dielectric	-0.02739198Eh
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	-1961.99570655	Eh
Nuclear Repulsion	2124.03613011	Eh
Electronic Energy	-4086.03183666	Eh
One Electron Energy	-6926.46172489	Eh
Two Electron Energy	2840.42988822	Eh
Potential Energy	-3918.35849084	Eh
Kinetic Energy	1956.36278429	Eh
Virial Ratio	2.00287928
Dispersion correction	-0.019671458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.46605	-0.38960	1.07645
y	2.71412	-2.85881	-0.14469
z	-18.21873	16.04514	-2.17360
μ [Debye]			6.17620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99570655	Eh
Final Single Point Energy	-1962.01537801
CPCM Dielectric	-0.02739198	Eh
Nuclear Repulsion	2124.03613011	Eh
Dispersion correction	-0.019671458	Eh

Report data

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