Mecarbam_CONF1085_octanol

Title:	Mecarbam_CONF1085_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382441
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_CONF1085_octanol
S	-1.897625	1.762901	-0.237286
S	-3.319389	-1.080689	-1.020945
P	-1.692324	-0.313184	-0.345459
O	-0.321458	-0.598694	-1.111939
O	-1.193798	-0.800317	1.095743
O	2.940517	-0.423795	-0.040903
O	0.011405	2.082987	2.226305
O	2.411625	1.527687	-0.988837
N	1.579893	0.935895	1.077852
C	-0.157770	2.306322	-0.113367
C	0.494944	1.792206	1.155285
C	-0.242105	-0.549477	-2.554237
C	-2.134965	-0.844674	2.189004
C	1.969588	0.197464	2.279830
C	2.318028	0.734612	-0.084096
C	-0.039653	-1.937749	-3.103163
C	-1.393452	-1.172534	3.457384
C	3.822641	-0.755082	-1.128959
C	4.534405	-2.031030	-0.763582
H	-0.216647	3.394046	-0.038741
H	0.345567	2.075606	-1.041061
H	0.599627	0.100309	-2.790079
H	-1.140610	-0.091918	-2.974527
H	-2.888781	-1.603866	1.972621
H	-2.642389	0.119560	2.279344
H	3.045283	0.253766	2.428377
H	1.667786	-0.846326	2.215452
H	1.492069	0.646447	3.141821
H	-0.898926	-2.576573	-2.898592
H	0.851669	-2.407452	-2.685400
H	0.088937	-1.882268	-4.184718
H	-0.853650	-2.116402	3.378377
H	-2.117623	-1.272358	4.266862
H	-0.693876	-0.385283	3.735256
H	4.533976	0.057431	-1.287610
H	3.234961	-0.879002	-2.041028
H	5.200909	-2.310353	-1.579880
H	5.141530	-1.909510	0.134431
H	3.837565	-2.855103	-0.606373

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	1.826953
S1	P3	2.089014
S2	P3	1.921636
P3	O4	1.596334
P3	O5	1.600903
O4	C12	1.445318
O5	C13	1.443254
O6	C18	1.439361
O6	C15	1.315775
O7	C11	1.210557
O8	C15	1.206766
N9	C14	1.463521
N9	C11	1.384333
N9	C15	1.391216
C10	H20	1.091870
C10	H21	1.080368
C10	C11	1.516519
C12	H23	1.092390
C12	C16	1.506521
C12	H22	1.089200
C13	H24	1.091528
C13	C17	1.505364
C13	H25	1.093338
C14	H26	1.087362
C14	H28	1.082884
C14	H27	1.088451
C16	H31	1.090585
C16	H29	1.090090
C16	H30	1.090689
C17	H32	1.090190
C17	H33	1.090708
C17	H34	1.089212
C18	H35	1.091488
C18	C19	1.506038
C18	H36	1.092059
C19	H39	1.090595
C19	H38	1.090777
C19	H37	1.090225

Solvation input


CPCM Dielectric	-0.02838005Eh
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	-1961.99606457	Eh
Nuclear Repulsion	2196.60553367	Eh
Electronic Energy	-4158.60159824	Eh
One Electron Energy	-7070.62797313	Eh
Two Electron Energy	2912.02637488	Eh
Potential Energy	-3918.32800230	Eh
Kinetic Energy	1956.33193773	Eh
Virial Ratio	2.00289528
Dispersion correction	-0.023401137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55157	-16.91455	2.63702
y	-13.96099	13.02067	-0.94032
z	1.68306	-1.94792	-0.26486
μ [Debye]			7.14794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99606457	Eh
Final Single Point Energy	-1962.01946571
CPCM Dielectric	-0.02838005	Eh
Nuclear Repulsion	2196.60553367	Eh
Dispersion correction	-0.023401137	Eh

Report data

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