Phoxim_CONF85_water

Title:	Phoxim_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395799
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF85_water
S	-1.750503	1.767855	1.602449
P	-1.832147	0.635296	0.064082
O	-2.157845	-0.900723	0.300164
O	-2.758228	1.064572	-1.148196
O	-0.467880	0.566057	-0.871258
N	0.594419	0.100866	-0.158929
N	1.625342	0.529028	-3.392250
C	-2.308898	-1.526032	1.593704
C	-4.028996	1.722893	-0.943595
C	2.895808	-0.501707	-0.251523
C	-0.990827	-2.015878	2.134326
C	-5.066909	0.800717	-0.354274
C	2.981888	-0.650325	1.135188
C	3.999789	-0.806316	-1.045146
C	1.647838	-0.033712	-0.864844
C	4.156382	-1.097980	1.710369
C	5.174772	-1.255843	-0.460493
C	5.256430	-1.402187	0.915511
C	1.628628	0.277616	-2.269215
H	-2.786494	-0.829314	2.283906
H	-2.995437	-2.353140	1.422928
H	-3.878015	2.603527	-0.317010
H	-4.323096	2.060781	-1.934908
H	-0.494547	-2.687823	1.434379
H	-0.316515	-1.193204	2.370220
H	-1.174099	-2.570025	3.055325
H	-5.193693	-0.098400	-0.956558
H	-4.827698	0.507812	0.669063
H	-6.023161	1.323457	-0.327627
H	2.135759	-0.411769	1.765283
H	3.954938	-0.701507	-2.121863
H	4.215822	-1.207501	2.784821
H	6.025580	-1.490978	-1.085312
H	6.173594	-1.751303	1.370868

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	P2	1.912048
P2	O5	1.655560
P2	O4	1.584778
P2	O3	1.587819
O3	C8	1.444671
O4	C9	1.445718
O5	N6	1.360990
N6	C15	1.275194
N7	C19	1.150837
C8	H20	1.090822
C8	C11	1.506497
C8	H21	1.088397
C9	H23	1.087826
C9	C12	1.508301
C9	H22	1.091293
C10	C13	1.397306
C10	C15	1.467178
C10	C14	1.393341
C11	H26	1.090370
C11	H24	1.089830
C11	H25	1.089557
C12	H28	1.090978
C12	H29	1.090131
C12	H27	1.089602
C13	H30	1.081602
C13	C16	1.382268
C14	H31	1.082735
C14	C17	1.387256
C15	C19	1.438594
C16	H32	1.081654
C16	C18	1.390844
C17	C18	1.386172
C17	H33	1.081463
C18	H34	1.081860

Solvation input


CPCM Dielectric	-0.02566583Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.15017495	Eh
Nuclear Repulsion	1726.81402353	Eh
Electronic Energy	-3267.96419848	Eh
One Electron Energy	-5546.65384781	Eh
Two Electron Energy	2278.68964933	Eh
Potential Energy	-3077.42847847	Eh
Kinetic Energy	1536.27830352	Eh
Virial Ratio	2.00317122
Dispersion correction	-0.015460085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60097	7.36927	-0.23170
y	-9.30482	7.75196	-1.55286
z	9.52270	-7.98293	1.53978
μ [Debye]			5.58963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15017495	Eh
Final Single Point Energy	-1541.16563503
CPCM Dielectric	-0.02566583	Eh
Nuclear Repulsion	1726.81402353	Eh
Dispersion correction	-0.015460085	Eh

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