Mecarbam_CONF421_octanol

Title:	Mecarbam_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382404
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_CONF421_octanol
S	-1.151909	-0.187560	-1.936205
S	-0.807111	-0.948961	1.362415
P	-2.005457	-0.381141	-0.040453
O	-2.749271	1.011682	0.162387
O	-3.260659	-1.329185	-0.347172
O	4.167288	0.573126	0.560384
O	0.125540	2.086119	-0.628452
O	3.275489	-0.309248	-1.290679
N	2.141784	1.260643	-0.049986
C	0.607410	-0.061207	-1.522414
C	0.928351	1.188871	-0.723685
C	-3.209133	1.453147	1.459949
C	-3.092982	-2.752151	-0.510217
C	2.308211	2.302245	0.964909
C	3.212862	0.427939	-0.337099
C	-2.272331	2.485931	2.032124
C	-3.528988	-3.487832	0.731659
C	5.354497	-0.229610	0.429620
C	5.151633	-1.630178	0.956361
H	1.116316	-0.037801	-2.487331
H	0.916537	-0.969251	-1.010840
H	-3.320774	0.606013	2.139776
H	-4.200789	1.871792	1.290655
H	-2.056803	-2.993035	-0.762032
H	-3.707405	-3.027534	-1.367185
H	1.389325	2.869626	1.046696
H	3.108189	2.988851	0.694911
H	2.521882	1.860200	1.935301
H	-2.155050	3.335913	1.359688
H	-1.289489	2.064445	2.240986
H	-2.683807	2.858438	2.971200
H	-3.454024	-4.561916	0.557010
H	-4.565104	-3.262817	0.986190
H	-2.898089	-3.241369	1.585261
H	6.098086	0.299445	1.022989
H	5.693942	-0.232208	-0.606895
H	6.105105	-2.158923	0.924581
H	4.812696	-1.619845	1.992607
H	4.438389	-2.199629	0.361663

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	2.088036
S1	C10	1.811737
S2	P3	1.930412
P3	O4	1.591967
P3	O5	1.602622
O4	C12	1.445694
O5	C13	1.442058
O6	C15	1.318137
O6	C18	1.439079
O7	C11	1.207737
O8	C15	1.206931
N9	C15	1.386736
N9	C11	1.389763
N9	C14	1.463777
C10	H20	1.091145
C10	H21	1.087111
C10	C11	1.517783
C12	C16	1.507191
C12	H22	1.091909
C12	H23	1.089636
C13	H24	1.093208
C13	H25	1.089837
C13	C17	1.507841
C14	H27	1.088252
C14	H28	1.087529
C14	H26	1.083034
C16	H30	1.089611
C16	H31	1.090843
C16	H29	1.090135
C17	H32	1.090770
C17	H34	1.089685
C17	H33	1.090392
C18	C19	1.510033
C18	H36	1.090685
C18	H35	1.088536
C19	H39	1.089338
C19	H38	1.090317
C19	H37	1.090729

Solvation input


CPCM Dielectric	-0.02770836Eh
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	-1961.99437918	Eh
Nuclear Repulsion	2111.21135543	Eh
Electronic Energy	-4073.20573460	Eh
One Electron Energy	-6901.36023316	Eh
Two Electron Energy	2828.15449856	Eh
Potential Energy	-3918.34960192	Eh
Kinetic Energy	1956.35522274	Eh
Virial Ratio	2.00288248
Dispersion correction	-0.019483538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30823	-6.03794	1.27029
y	-4.39962	3.86872	-0.53090
z	13.34625	-12.34728	0.99897
μ [Debye]			4.32362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99437918	Eh
Final Single Point Energy	-1962.01386271
CPCM Dielectric	-0.02770836	Eh
Nuclear Repulsion	2111.21135543	Eh
Dispersion correction	-0.019483538	Eh

Report data

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