Mecarbam_CONF904_octanol

Title:	Mecarbam_CONF904_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382346
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_CONF904_octanol
S	-1.332188	1.606619	0.705380
S	-4.208183	0.092971	0.328596
P	-2.338048	-0.029899	-0.099964
O	-1.933307	-0.139383	-1.641876
O	-1.536582	-1.330392	0.377216
O	3.869780	-0.905163	-0.579746
O	0.749295	0.396438	2.350124
O	2.757251	0.974588	-1.061589
N	2.259814	-0.258867	0.813422
C	0.381547	1.282612	0.178995
C	1.134434	0.457518	1.207100
C	-2.685798	0.501306	-2.689125
C	-1.724213	-1.852444	1.707215
C	2.811016	-1.243473	1.746599
C	2.954003	0.016041	-0.355280
C	-2.492296	1.997213	-2.734495
C	-0.799058	-3.026587	1.883749
C	4.727898	-0.750485	-1.725264
C	5.863438	0.208763	-1.462801
H	0.849647	2.264405	0.088294
H	0.382835	0.843875	-0.814816
H	-3.741996	0.246514	-2.580471
H	-2.323412	0.038034	-3.605442
H	-2.765415	-2.157826	1.825876
H	-1.515730	-1.076891	2.446731
H	2.156827	-1.325326	2.605288
H	3.796071	-0.941071	2.098725
H	2.880914	-2.220715	1.275921
H	-2.975971	2.382378	-3.633041
H	-1.437253	2.267897	-2.782756
H	-2.942327	2.499828	-1.878892
H	0.245068	-2.742046	1.756965
H	-1.029353	-3.827390	1.181398
H	-0.915866	-3.423403	2.892446
H	4.141085	-0.453193	-2.594998
H	5.107806	-1.754184	-1.907488
H	5.520073	1.233115	-1.322815
H	6.441855	-0.089341	-0.587989
H	6.535514	0.200245	-2.321868

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	1.821798
S1	P3	2.082912
S2	P3	1.922541
P3	O5	1.600416
P3	O4	1.597903
O4	C12	1.439950
O5	C13	1.441056
O6	C18	1.439619
O6	C15	1.318199
O7	C11	1.207711
O8	C15	1.206812
N9	C14	1.464272
N9	C11	1.390924
N9	C15	1.386844
C10	H21	1.086348
C10	C11	1.518097
C10	H20	1.091449
C12	H22	1.091915
C12	H23	1.088844
C12	C16	1.509052
C13	H25	1.091710
C13	H24	1.091531
C13	C17	1.505220
C14	H28	1.086934
C14	H26	1.082594
C14	H27	1.088932
C16	H29	1.090724
C16	H30	1.090282
C16	H31	1.089590
C17	H32	1.089604
C17	H34	1.090219
C17	H33	1.089779
C18	H36	1.088553
C18	H35	1.090490
C18	C19	1.509468
C19	H38	1.090288
C19	H39	1.090759
C19	H37	1.089400

Solvation input


CPCM Dielectric	-0.02843173Eh
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	-1961.99683377	Eh
Nuclear Repulsion	2103.01631750	Eh
Electronic Energy	-4065.01315127	Eh
One Electron Energy	-6883.75037943	Eh
Two Electron Energy	2818.73722816	Eh
Potential Energy	-3918.34245804	Eh
Kinetic Energy	1956.34562427	Eh
Virial Ratio	2.00288866
Dispersion correction	-0.020165702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41585	-17.36812	3.04772
y	-7.40517	6.26534	-1.13982
z	-7.19178	5.86274	-1.32904
μ [Debye]			8.93403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99683377	Eh
Final Single Point Energy	-1962.01699948
CPCM Dielectric	-0.02843173	Eh
Nuclear Repulsion	2103.0163175	Eh
Dispersion correction	-0.020165702	Eh

Report data

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